N-[(3,5-dichloro-2-pentoxyphenyl)methyl]cyclopropanamine

C15H21Cl2NO — CID 43515859

IUPACN-[(3,5-dichloro-2-pentoxyphenyl)methyl]cyclopropanamine
SMILESCCCCCOc1c(Cl)cc(Cl)cc1CNC1CC1
InChIInChI=1S/C15H21Cl2NO/c1-2-3-4-7-19-15-11(10-18-13-5-6-13)8-12(16)9-14(15)17/h8-9,13,18H,2-7,10H2,1H3
InChIKeyBJNGNIIGLVOBDN-UHFFFAOYSA-N
MW302.25 g/mol
LogP4.81
Rot. Bonds8

About N-[(3,5-dichloro-2-pentoxyphenyl)methyl]cyclopropanamine

N-[(3,5-dichloro-2-pentoxyphenyl)methyl]cyclopropanamine (PubChem CID 43515859) has the molecular formula C15H21Cl2NO and a molecular weight of 302.25 g/mol. Its IUPAC name is N-[(3,5-dichloro-2-pentoxyphenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(3,5-dichloro-2-pentoxyphenyl)methyl]cyclopropanamine
PubChem CID43515859
Molecular FormulaC15H21Cl2NO
Molecular Weight302.25 g/mol
Exact Mass301.10
IUPAC NameN-[(3,5-dichloro-2-pentoxyphenyl)methyl]cyclopropanamine
SMILESCCCCCOc1c(Cl)cc(Cl)cc1CNC1CC1
InChIInChI=1S/C15H21Cl2NO/c1-2-3-4-7-19-15-11(10-18-13-5-6-13)8-12(16)9-14(15)17/h8-9,13,18H,2-7,10H2,1H3
InChIKeyBJNGNIIGLVOBDN-UHFFFAOYSA-N
XLogP4.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2,4-dichloro-6-[(cyclopropylamino)methyl]phenoxy]pentan-1-ol
CID 62227671
1-(3,5-dichloro-2-heptoxyphenyl)-N-methylmethanamine
CID 43515702
N-[(3,5-dichloro-2-pentoxyphenyl)methyl]propan-1-amine
CID 43515784
methyl 3-[2,4-dichloro-6-[(cyclopropylamino)methyl]phenoxy]propanoate
CID 63947658
N-[[3,5-dichloro-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]cyclopropanamine
CID 103032725
N-[(3,5-dichloro-2-methoxyphenyl)methyl]cyclobutanamine
CID 82500447
1-[2,4-dichloro-6-[(cyclopropylamino)methyl]phenoxy]-3-ethoxypropan-2-ol
CID 63933960
N-[[3,5-dichloro-2-(2-chloroprop-2-enoxy)phenyl]methyl]cyclopropanamine
CID 60889636
1,3,5-trichloro-2-octadecoxybenzene
CID 20520413
1,3,5-trichloro-2-tetradecoxybenzene
CID 6429977
(3,5-dichloro-2-octoxyphenyl)methanamine
CID 43515616
2-(3,5-dichloro-2-nonoxyphenyl)ethanamine
CID 63421467

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-2-pentoxyphenyl)methyl]cyclopropanamine?
The IUPAC name of N-[(3,5-dichloro-2-pentoxyphenyl)methyl]cyclopropanamine (CID 43515859) is N-[(3,5-dichloro-2-pentoxyphenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(3,5-dichloro-2-pentoxyphenyl)methyl]cyclopropanamine?
The canonical SMILES for N-[(3,5-dichloro-2-pentoxyphenyl)methyl]cyclopropanamine is CCCCCOc1c(Cl)cc(Cl)cc1CNC1CC1.
What is the InChIKey of N-[(3,5-dichloro-2-pentoxyphenyl)methyl]cyclopropanamine?
The InChIKey is BJNGNIIGLVOBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO/c1-2-3-4-7-19-15-11(10-18-13-5-6-13)8-12(16)9-14(15)17/h8-9,13,18H,2-7,10H2,1H3.
What are the key properties of N-[(3,5-dichloro-2-pentoxyphenyl)methyl]cyclopropanamine?
N-[(3,5-dichloro-2-pentoxyphenyl)methyl]cyclopropanamine has a molecular weight of 302.25 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-2-pentoxyphenyl)methyl]cyclopropanamine is sourced from PubChem (CID 43515859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).