[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone

C17H26N2O3 — CID 119632890

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)N2CCCC2CN)cc1OC
InChIInChI=1S/C17H26N2O3/c1-3-4-10-22-15-8-7-13(11-16(15)21-2)17(20)19-9-5-6-14(19)12-18/h7-8,11,14H,3-6,9-10,12,18H2,1-2H3
InChIKeyUJLLXGJQDFJGHJ-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.44
Rot. Bonds7

About [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone

[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone (PubChem CID 119632890) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone
PubChem CID119632890
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)N2CCCC2CN)cc1OC
InChIInChI=1S/C17H26N2O3/c1-3-4-10-22-15-8-7-13(11-16(15)21-2)17(20)19-9-5-6-14(19)12-18/h7-8,11,14H,3-6,9-10,12,18H2,1-2H3
InChIKeyUJLLXGJQDFJGHJ-UHFFFAOYSA-N
XLogP2.44
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride
CID 119632800
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428
[2-(aminomethyl)pyrrolidin-1-yl]-(3-ethoxy-4-propoxyphenyl)methanone;hydrochloride
CID 119633406
[2-(aminomethyl)piperidin-1-yl]-(3,4-dipropoxyphenyl)methanone;hydrochloride
CID 119469137
[2-(aminomethyl)piperidin-1-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;hydrochloride
CID 119468928
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119631878
3-amino-N-[[1-(4-butoxy-3-methoxybenzoyl)piperidin-2-yl]methyl]propanamide
CID 120579797
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methanone
CID 119634307
(4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 112766788
[2-(aminomethyl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone;hydrochloride
CID 119467821
(3-aminopiperidin-1-yl)-(4-butoxy-3-methoxyphenyl)methanone;hydrochloride
CID 119379632
[2-(aminomethyl)pyrrolidin-1-yl]-[3-(difluoromethoxy)-4-methoxyphenyl]methanone;hydrochloride
CID 119632145

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone (CID 119632890) is [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone is CCCCOc1ccc(C(=O)N2CCCC2CN)cc1OC.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone?
The InChIKey is UJLLXGJQDFJGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-3-4-10-22-15-8-7-13(11-16(15)21-2)17(20)19-9-5-6-14(19)12-18/h7-8,11,14H,3-6,9-10,12,18H2,1-2H3.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone?
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone has a molecular weight of 306.41 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone is sourced from PubChem (CID 119632890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).