1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine

C17H30N2O — CID 83961469

IUPAC1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine
SMILESCCCCCCOc1ccc(NCC(N)C(C)C)cc1
InChIInChI=1S/C17H30N2O/c1-4-5-6-7-12-20-16-10-8-15(9-11-16)19-13-17(18)14(2)3/h8-11,14,17,19H,4-7,12-13,18H2,1-3H3
InChIKeyFFXVCVUSYPINBL-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.04
Rot. Bonds10

About 1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine

1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine (PubChem CID 83961469) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine
PubChem CID83961469
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine
SMILESCCCCCCOc1ccc(NCC(N)C(C)C)cc1
InChIInChI=1S/C17H30N2O/c1-4-5-6-7-12-20-16-10-8-15(9-11-16)19-13-17(18)14(2)3/h8-11,14,17,19H,4-7,12-13,18H2,1-3H3
InChIKeyFFXVCVUSYPINBL-UHFFFAOYSA-N
XLogP4.04
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine
CID 83961932
4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline
CID 54798778
4-hexoxy-N-[2-(4-methylphenoxy)propyl]aniline
CID 54798872
3-(4-nonoxyanilino)propane-1,2-diol
CID 168593717
3-methyl-1-N-(4-propan-2-yloxyphenyl)butane-1,2-diamine
CID 83945808
4-decoxy-N-(4-decoxyphenyl)aniline
CID 19796048
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
N-[2-(2,4-dichlorophenoxy)propyl]-4-hexoxyaniline
CID 54798821
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-hexoxy-N-[2-(3-methylphenoxy)propyl]aniline
CID 54798879

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine?
The IUPAC name of 1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine (CID 83961469) is 1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine.
What is the SMILES notation for 1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine?
The canonical SMILES for 1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine is CCCCCCOc1ccc(NCC(N)C(C)C)cc1.
What is the InChIKey of 1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine?
The InChIKey is FFXVCVUSYPINBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-4-5-6-7-12-20-16-10-8-15(9-11-16)19-13-17(18)14(2)3/h8-11,14,17,19H,4-7,12-13,18H2,1-3H3.
What are the key properties of 1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine?
1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine has a molecular weight of 278.44 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine is sourced from PubChem (CID 83961469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).