1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine

C17H28N4 — CID 59229868

IUPAC1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine
SMILESNC1CCC(CNc2ccc(N3CCC(N)C3)cc2)CC1
InChIInChI=1S/C17H28N4/c18-14-3-1-13(2-4-14)11-20-16-5-7-17(8-6-16)21-10-9-15(19)12-21/h5-8,13-15,20H,1-4,9-12,18-19H2
InChIKeyWYFJEIOVYGKEBA-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.15
Rot. Bonds4

About 1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine

1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine (PubChem CID 59229868) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine
PubChem CID59229868
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine
SMILESNC1CCC(CNc2ccc(N3CCC(N)C3)cc2)CC1
InChIInChI=1S/C17H28N4/c18-14-3-1-13(2-4-14)11-20-16-5-7-17(8-6-16)21-10-9-15(19)12-21/h5-8,13-15,20H,1-4,9-12,18-19H2
InChIKeyWYFJEIOVYGKEBA-UHFFFAOYSA-N
XLogP2.15
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine?
The IUPAC name of 1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine (CID 59229868) is 1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine?
The canonical SMILES for 1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine is NC1CCC(CNc2ccc(N3CCC(N)C3)cc2)CC1.
What is the InChIKey of 1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine?
The InChIKey is WYFJEIOVYGKEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c18-14-3-1-13(2-4-14)11-20-16-5-7-17(8-6-16)21-10-9-15(19)12-21/h5-8,13-15,20H,1-4,9-12,18-19H2.
What are the key properties of 1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine?
1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine has a molecular weight of 288.44 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 59229868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).