[2-[2-[4-[2-(aminomethyl)-3-[5-chloro-2-(2-methoxyethoxy)phenyl]cyclopropyl]-3-methylbutoxy]-5-chlorophenyl]cyclopropyl]methanamine

C28H38Cl2N2O3 — CID 139469614

IUPAC[2-[2-[4-[2-(aminomethyl)-3-[5-chloro-2-(2-methoxyethoxy)phenyl]cyclopropyl]-3-methylbutoxy]-5-chlorophenyl]cyclopropyl]methanamine
SMILESCOCCOc1ccc(Cl)cc1C1C(CN)C1CC(C)CCOc1ccc(Cl)cc1C1CC1CN
InChIInChI=1S/C28H38Cl2N2O3/c1-17(7-8-34-26-5-3-19(29)13-22(26)21-12-18(21)15-31)11-23-25(16-32)28(23)24-14-20(30)4-6-27(24)35-10-9-33-2/h3-6,13-14,17-18,21,23,25,28H,7-12,15-16,31-32H2,1-2H3
InChIKeyLFNXHORJUKBBMX-UHFFFAOYSA-N
MW521.53 g/mol
LogP5.86
Rot. Bonds14

About [2-[2-[4-[2-(aminomethyl)-3-[5-chloro-2-(2-methoxyethoxy)phenyl]cyclopropyl]-3-methylbutoxy]-5-chlorophenyl]cyclopropyl]methanamine

[2-[2-[4-[2-(aminomethyl)-3-[5-chloro-2-(2-methoxyethoxy)phenyl]cyclopropyl]-3-methylbutoxy]-5-chlorophenyl]cyclopropyl]methanamine (PubChem CID 139469614) has the molecular formula C28H38Cl2N2O3 and a molecular weight of 521.53 g/mol. Its IUPAC name is [2-[2-[4-[2-(aminomethyl)-3-[5-chloro-2-(2-methoxyethoxy)phenyl]cyclopropyl]-3-methylbutoxy]-5-chlorophenyl]cyclopropyl]methanamine.

Molecular Properties

Compound Name[2-[2-[4-[2-(aminomethyl)-3-[5-chloro-2-(2-methoxyethoxy)phenyl]cyclopropyl]-3-methylbutoxy]-5-chlorophenyl]cyclopropyl]methanamine
PubChem CID139469614
Molecular FormulaC28H38Cl2N2O3
Molecular Weight521.53 g/mol
Exact Mass520.23
IUPAC Name[2-[2-[4-[2-(aminomethyl)-3-[5-chloro-2-(2-methoxyethoxy)phenyl]cyclopropyl]-3-methylbutoxy]-5-chlorophenyl]cyclopropyl]methanamine
SMILESCOCCOc1ccc(Cl)cc1C1C(CN)C1CC(C)CCOc1ccc(Cl)cc1C1CC1CN
InChIInChI=1S/C28H38Cl2N2O3/c1-17(7-8-34-26-5-3-19(29)13-22(26)21-12-18(21)15-31)11-23-25(16-32)28(23)24-14-20(30)4-6-27(24)35-10-9-33-2/h3-6,13-14,17-18,21,23,25,28H,7-12,15-16,31-32H2,1-2H3
InChIKeyLFNXHORJUKBBMX-UHFFFAOYSA-N
XLogP5.86
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.53
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[5-chloro-2-(2-fluoroethoxy)phenyl]cyclopropyl]methanamine
CID 122442261
[(1R,2R)-2-(5-chloro-2-ethoxyphenyl)cyclopropyl]methanamine;hydrochloride
CID 118733759
2-[5-chloro-2-(3-methylbutoxy)phenyl]-N-methylcyclopropan-1-amine
CID 175144065
2-(bromomethyl)-4-chloro-1-(2-methoxyethoxy)benzene
CID 43142012
[(1S,2S)-2-[5-methyl-2-(2-methylpropoxy)phenyl]cyclopropyl]methanamine;hydrochloride
CID 70687692
[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]methanamine
CID 94557667
[2-[2-chloro-3-fluoro-6-(2-fluoroethoxy)phenyl]cyclopropyl]methanamine
CID 122442275
2-(bromomethyl)-4-chloro-1-(3-methylbutoxy)benzene
CID 43141990
[(1R,2R)-2-(5-fluoro-2-prop-2-enoxyphenyl)cyclopropyl]methanamine
CID 118733820
[4-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanamine
CID 104559812
[(1S,2S)-2-(2-pentoxyphenyl)cyclopropyl]methanamine;hydrochloride
CID 70681343
3-bromo-2-methylprop-1-ene;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methyl]carbamate;[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride
CID 162224320

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-[2-(aminomethyl)-3-[5-chloro-2-(2-methoxyethoxy)phenyl]cyclopropyl]-3-methylbutoxy]-5-chlorophenyl]cyclopropyl]methanamine?
The IUPAC name of [2-[2-[4-[2-(aminomethyl)-3-[5-chloro-2-(2-methoxyethoxy)phenyl]cyclopropyl]-3-methylbutoxy]-5-chlorophenyl]cyclopropyl]methanamine (CID 139469614) is [2-[2-[4-[2-(aminomethyl)-3-[5-chloro-2-(2-methoxyethoxy)phenyl]cyclopropyl]-3-methylbutoxy]-5-chlorophenyl]cyclopropyl]methanamine.
What is the SMILES notation for [2-[2-[4-[2-(aminomethyl)-3-[5-chloro-2-(2-methoxyethoxy)phenyl]cyclopropyl]-3-methylbutoxy]-5-chlorophenyl]cyclopropyl]methanamine?
The canonical SMILES for [2-[2-[4-[2-(aminomethyl)-3-[5-chloro-2-(2-methoxyethoxy)phenyl]cyclopropyl]-3-methylbutoxy]-5-chlorophenyl]cyclopropyl]methanamine is COCCOc1ccc(Cl)cc1C1C(CN)C1CC(C)CCOc1ccc(Cl)cc1C1CC1CN.
What is the InChIKey of [2-[2-[4-[2-(aminomethyl)-3-[5-chloro-2-(2-methoxyethoxy)phenyl]cyclopropyl]-3-methylbutoxy]-5-chlorophenyl]cyclopropyl]methanamine?
The InChIKey is LFNXHORJUKBBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38Cl2N2O3/c1-17(7-8-34-26-5-3-19(29)13-22(26)21-12-18(21)15-31)11-23-25(16-32)28(23)24-14-20(30)4-6-27(24)35-10-9-33-2/h3-6,13-14,17-18,21,23,25,28H,7-12,15-16,31-32H2,1-2H3.
What are the key properties of [2-[2-[4-[2-(aminomethyl)-3-[5-chloro-2-(2-methoxyethoxy)phenyl]cyclopropyl]-3-methylbutoxy]-5-chlorophenyl]cyclopropyl]methanamine?
[2-[2-[4-[2-(aminomethyl)-3-[5-chloro-2-(2-methoxyethoxy)phenyl]cyclopropyl]-3-methylbutoxy]-5-chlorophenyl]cyclopropyl]methanamine has a molecular weight of 521.53 g/mol, XLogP of 5.86, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-[2-(aminomethyl)-3-[5-chloro-2-(2-methoxyethoxy)phenyl]cyclopropyl]-3-methylbutoxy]-5-chlorophenyl]cyclopropyl]methanamine is sourced from PubChem (CID 139469614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).