1-(2-amino-4-methylpentyl)-N-(3-methylbutyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine

C28H43N3O — CID 18380852

IUPAC1-(2-amino-4-methylpentyl)-N-(3-methylbutyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine
SMILESCC(C)CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(CC(N)CC(C)C)C1
InChIInChI=1S/C28H43N3O/c1-22(2)14-17-31(27-15-16-30(20-27)19-25(29)18-23(3)4)26-10-12-28(13-11-26)32-21-24-8-6-5-7-9-24/h5-13,22-23,25,27H,14-21,29H2,1-4H3
InChIKeyRWXCYZIPLAPSJE-UHFFFAOYSA-N
MW437.67 g/mol
LogP5.57
Rot. Bonds12

About 1-(2-amino-4-methylpentyl)-N-(3-methylbutyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine

1-(2-amino-4-methylpentyl)-N-(3-methylbutyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine (PubChem CID 18380852) has the molecular formula C28H43N3O and a molecular weight of 437.67 g/mol. Its IUPAC name is 1-(2-amino-4-methylpentyl)-N-(3-methylbutyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-(2-amino-4-methylpentyl)-N-(3-methylbutyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine
PubChem CID18380852
Molecular FormulaC28H43N3O
Molecular Weight437.67 g/mol
Exact Mass437.34
IUPAC Name1-(2-amino-4-methylpentyl)-N-(3-methylbutyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine
SMILESCC(C)CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(CC(N)CC(C)C)C1
InChIInChI=1S/C28H43N3O/c1-22(2)14-17-31(27-15-16-30(20-27)19-25(29)18-23(3)4)26-10-12-28(13-11-26)32-21-24-8-6-5-7-9-24/h5-13,22-23,25,27H,14-21,29H2,1-4H3
InChIKeyRWXCYZIPLAPSJE-UHFFFAOYSA-N
XLogP5.57
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-4-methylpentyl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylbutyl)piperidin-3-amine
CID 18380784
1-(2-amino-4-methylpentyl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylbutyl)piperidin-4-amine
CID 18380698
(3S)-1-(2-amino-4-methylpentyl)-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-3-amine
CID 54561619
(3S)-1-(2-amino-4-methylpentyl)-N-(3-methylbut-2-enyl)-N-[4-(2-phenylethyl)phenyl]pyrrolidin-3-amine
CID 54131120
N-[4-methyl-1-[3-[N-(3-methylbutyl)-4-phenylmethoxyanilino]pyrrolidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide
CID 90975181
1-[(2S)-2-amino-3-methylpentyl]-N-(3-methylbut-2-enyl)-N-(4-phenylmethoxyphenyl)piperidin-4-amine
CID 54352355
2-methyl-5-[4-[N-(2-methylpropyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide
CID 18380702
1-[(2S)-2-amino-3-phenylmethoxypropyl]-N,N-dimethylpyrrolidin-3-amine;hydrochloride
CID 67532176
1-benzyl-N-(cyclohexylmethyl)-N-(4-phenylmethoxyphenyl)piperidin-4-amine
CID 21191023
1-[(4-chlorophenyl)methyl]-N-(3-methylbut-2-enyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine
CID 21190986
N-(3-methylbutyl)-N-(3-phenylmethoxyphenyl)-1-(1-phenylpropyl)piperidin-4-amine
CID 71495680
1-[[4-(diethylamino)phenyl]methyl]-N-octyl-N-(4-phenylmethoxyphenyl)piperidin-4-amine
CID 71495398

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methylpentyl)-N-(3-methylbutyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine?
The IUPAC name of 1-(2-amino-4-methylpentyl)-N-(3-methylbutyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine (CID 18380852) is 1-(2-amino-4-methylpentyl)-N-(3-methylbutyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine.
What is the SMILES notation for 1-(2-amino-4-methylpentyl)-N-(3-methylbutyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine?
The canonical SMILES for 1-(2-amino-4-methylpentyl)-N-(3-methylbutyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine is CC(C)CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(CC(N)CC(C)C)C1.
What is the InChIKey of 1-(2-amino-4-methylpentyl)-N-(3-methylbutyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine?
The InChIKey is RWXCYZIPLAPSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O/c1-22(2)14-17-31(27-15-16-30(20-27)19-25(29)18-23(3)4)26-10-12-28(13-11-26)32-21-24-8-6-5-7-9-24/h5-13,22-23,25,27H,14-21,29H2,1-4H3.
What are the key properties of 1-(2-amino-4-methylpentyl)-N-(3-methylbutyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine?
1-(2-amino-4-methylpentyl)-N-(3-methylbutyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine has a molecular weight of 437.67 g/mol, XLogP of 5.57, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methylpentyl)-N-(3-methylbutyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine is sourced from PubChem (CID 18380852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).