1-[4-[(cyclopropylamino)methyl]phenyl]-4-methylazepan-4-ol

C17H26N2O — CID 107405481

IUPAC1-[4-[(cyclopropylamino)methyl]phenyl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2ccc(CNC3CC3)cc2)CC1
InChIInChI=1S/C17H26N2O/c1-17(20)9-2-11-19(12-10-17)16-7-3-14(4-8-16)13-18-15-5-6-15/h3-4,7-8,15,18,20H,2,5-6,9-13H2,1H3
InChIKeyNGUVOAMDUYITDC-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.68
Rot. Bonds4

About 1-[4-[(cyclopropylamino)methyl]phenyl]-4-methylazepan-4-ol

1-[4-[(cyclopropylamino)methyl]phenyl]-4-methylazepan-4-ol (PubChem CID 107405481) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-[4-[(cyclopropylamino)methyl]phenyl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[4-[(cyclopropylamino)methyl]phenyl]-4-methylazepan-4-ol
PubChem CID107405481
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-[4-[(cyclopropylamino)methyl]phenyl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2ccc(CNC3CC3)cc2)CC1
InChIInChI=1S/C17H26N2O/c1-17(20)9-2-11-19(12-10-17)16-7-3-14(4-8-16)13-18-15-5-6-15/h3-4,7-8,15,18,20H,2,5-6,9-13H2,1H3
InChIKeyNGUVOAMDUYITDC-UHFFFAOYSA-N
XLogP2.68
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(cyclopropylamino)methyl]phenyl]-4-methylazepan-4-ol?
The IUPAC name of 1-[4-[(cyclopropylamino)methyl]phenyl]-4-methylazepan-4-ol (CID 107405481) is 1-[4-[(cyclopropylamino)methyl]phenyl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[4-[(cyclopropylamino)methyl]phenyl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[4-[(cyclopropylamino)methyl]phenyl]-4-methylazepan-4-ol is CC1(O)CCCN(c2ccc(CNC3CC3)cc2)CC1.
What is the InChIKey of 1-[4-[(cyclopropylamino)methyl]phenyl]-4-methylazepan-4-ol?
The InChIKey is NGUVOAMDUYITDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-17(20)9-2-11-19(12-10-17)16-7-3-14(4-8-16)13-18-15-5-6-15/h3-4,7-8,15,18,20H,2,5-6,9-13H2,1H3.
What are the key properties of 1-[4-[(cyclopropylamino)methyl]phenyl]-4-methylazepan-4-ol?
1-[4-[(cyclopropylamino)methyl]phenyl]-4-methylazepan-4-ol has a molecular weight of 274.41 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(cyclopropylamino)methyl]phenyl]-4-methylazepan-4-ol is sourced from PubChem (CID 107405481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).