(3S)-1-(2-amino-4-methylpentyl)-N-(3-methylbut-2-enyl)-N-[4-(2-phenylethyl)phenyl]pyrrolidin-3-amine

C29H43N3 — CID 54131120

IUPAC(3S)-1-(2-amino-4-methylpentyl)-N-(3-methylbut-2-enyl)-N-[4-(2-phenylethyl)phenyl]pyrrolidin-3-amine
SMILESCC(C)=CCN(c1ccc(CCc2ccccc2)cc1)[C@H]1CCN(CC(N)CC(C)C)C1
InChIInChI=1S/C29H43N3/c1-23(2)16-19-32(29-17-18-31(22-29)21-27(30)20-24(3)4)28-14-12-26(13-15-28)11-10-25-8-6-5-7-9-25/h5-9,12-16,24,27,29H,10-11,17-22,30H2,1-4H3/t27?,29-/m0/s1
InChIKeyNULISYUOBDSZGO-ACEFPKFPSA-N
MW433.68 g/mol
LogP5.69
Rot. Bonds11

About (3S)-1-(2-amino-4-methylpentyl)-N-(3-methylbut-2-enyl)-N-[4-(2-phenylethyl)phenyl]pyrrolidin-3-amine

(3S)-1-(2-amino-4-methylpentyl)-N-(3-methylbut-2-enyl)-N-[4-(2-phenylethyl)phenyl]pyrrolidin-3-amine (PubChem CID 54131120) has the molecular formula C29H43N3 and a molecular weight of 433.68 g/mol. Its IUPAC name is (3S)-1-(2-amino-4-methylpentyl)-N-(3-methylbut-2-enyl)-N-[4-(2-phenylethyl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(2-amino-4-methylpentyl)-N-(3-methylbut-2-enyl)-N-[4-(2-phenylethyl)phenyl]pyrrolidin-3-amine
PubChem CID54131120
Molecular FormulaC29H43N3
Molecular Weight433.68 g/mol
Exact Mass433.35
IUPAC Name(3S)-1-(2-amino-4-methylpentyl)-N-(3-methylbut-2-enyl)-N-[4-(2-phenylethyl)phenyl]pyrrolidin-3-amine
SMILESCC(C)=CCN(c1ccc(CCc2ccccc2)cc1)[C@H]1CCN(CC(N)CC(C)C)C1
InChIInChI=1S/C29H43N3/c1-23(2)16-19-32(29-17-18-31(22-29)21-27(30)20-24(3)4)28-14-12-26(13-15-28)11-10-25-8-6-5-7-9-25/h5-9,12-16,24,27,29H,10-11,17-22,30H2,1-4H3/t27?,29-/m0/s1
InChIKeyNULISYUOBDSZGO-ACEFPKFPSA-N
XLogP5.69
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-4-methylpentyl)-N-(3-methylbutyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine
CID 18380852
2-amino-1-[3-[4-(3,3-dimethylbutyl)-N-(3-methylbut-2-enyl)anilino]pyrrolidin-1-yl]-4-methylpentan-1-one
CID 18380778
(3S)-1-(2-amino-4-methylpentyl)-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-3-amine
CID 54561619
1-[(2S)-2-amino-3-methylpentyl]-N-(3-methylbut-2-enyl)-N-(4-phenylmethoxyphenyl)piperidin-4-amine
CID 54352355
1-[(2R)-2-amino-4-methylpentyl]-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-4-amine
CID 54168793
1-[(2S)-2-amino-4-methylpentyl]-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-4-amine
CID 54168794
1-[(4-chlorophenyl)methyl]-N-(3-methylbut-2-enyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine
CID 21190986
4-phenyl-1-(3-propan-2-ylpyrrolidin-1-yl)butan-2-amine
CID 114929839
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
1-(4-methylpiperidin-1-yl)-4-phenylbutan-2-amine
CID 114929474
1-(3-methylpiperidin-1-yl)-4-phenylbutan-2-amine
CID 114929481

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-amino-4-methylpentyl)-N-(3-methylbut-2-enyl)-N-[4-(2-phenylethyl)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-(2-amino-4-methylpentyl)-N-(3-methylbut-2-enyl)-N-[4-(2-phenylethyl)phenyl]pyrrolidin-3-amine (CID 54131120) is (3S)-1-(2-amino-4-methylpentyl)-N-(3-methylbut-2-enyl)-N-[4-(2-phenylethyl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-(2-amino-4-methylpentyl)-N-(3-methylbut-2-enyl)-N-[4-(2-phenylethyl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-(2-amino-4-methylpentyl)-N-(3-methylbut-2-enyl)-N-[4-(2-phenylethyl)phenyl]pyrrolidin-3-amine is CC(C)=CCN(c1ccc(CCc2ccccc2)cc1)[C@H]1CCN(CC(N)CC(C)C)C1.
What is the InChIKey of (3S)-1-(2-amino-4-methylpentyl)-N-(3-methylbut-2-enyl)-N-[4-(2-phenylethyl)phenyl]pyrrolidin-3-amine?
The InChIKey is NULISYUOBDSZGO-ACEFPKFPSA-N. The full InChI is InChI=1S/C29H43N3/c1-23(2)16-19-32(29-17-18-31(22-29)21-27(30)20-24(3)4)28-14-12-26(13-15-28)11-10-25-8-6-5-7-9-25/h5-9,12-16,24,27,29H,10-11,17-22,30H2,1-4H3/t27?,29-/m0/s1.
What are the key properties of (3S)-1-(2-amino-4-methylpentyl)-N-(3-methylbut-2-enyl)-N-[4-(2-phenylethyl)phenyl]pyrrolidin-3-amine?
(3S)-1-(2-amino-4-methylpentyl)-N-(3-methylbut-2-enyl)-N-[4-(2-phenylethyl)phenyl]pyrrolidin-3-amine has a molecular weight of 433.68 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-amino-4-methylpentyl)-N-(3-methylbut-2-enyl)-N-[4-(2-phenylethyl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 54131120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).