1-N-(3-propan-2-yloxypropyl)-4-N-[(2R)-undecan-2-yl]benzene-1,4-diamine

C23H42N2O — CID 98160577

IUPAC1-N-(3-propan-2-yloxypropyl)-4-N-[(2R)-undecan-2-yl]benzene-1,4-diamine
SMILESCCCCCCCCC[C@@H](C)Nc1ccc(NCCCOC(C)C)cc1
InChIInChI=1S/C23H42N2O/c1-5-6-7-8-9-10-11-13-21(4)25-23-16-14-22(15-17-23)24-18-12-19-26-20(2)3/h14-17,20-21,24-25H,5-13,18-19H2,1-4H3/t21-/m1/s1
InChIKeyNKFMSLUUDMMFJL-OAQYLSRUSA-N
MW362.60 g/mol
LogP6.85
Rot. Bonds16

About 1-N-(3-propan-2-yloxypropyl)-4-N-[(2R)-undecan-2-yl]benzene-1,4-diamine

1-N-(3-propan-2-yloxypropyl)-4-N-[(2R)-undecan-2-yl]benzene-1,4-diamine (PubChem CID 98160577) has the molecular formula C23H42N2O and a molecular weight of 362.60 g/mol. Its IUPAC name is 1-N-(3-propan-2-yloxypropyl)-4-N-[(2R)-undecan-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(3-propan-2-yloxypropyl)-4-N-[(2R)-undecan-2-yl]benzene-1,4-diamine
PubChem CID98160577
Molecular FormulaC23H42N2O
Molecular Weight362.60 g/mol
Exact Mass362.33
IUPAC Name1-N-(3-propan-2-yloxypropyl)-4-N-[(2R)-undecan-2-yl]benzene-1,4-diamine
SMILESCCCCCCCCC[C@@H](C)Nc1ccc(NCCCOC(C)C)cc1
InChIInChI=1S/C23H42N2O/c1-5-6-7-8-9-10-11-13-21(4)25-23-16-14-22(15-17-23)24-18-12-19-26-20(2)3/h14-17,20-21,24-25H,5-13,18-19H2,1-4H3/t21-/m1/s1
InChIKeyNKFMSLUUDMMFJL-OAQYLSRUSA-N
XLogP6.85
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-N-(3-propan-2-yloxypropyl)-4-N-[(2R)-undecan-2-yl]benzene-1,4-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-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
4-tert-butyl-N-octan-2-ylaniline
CID 43129735
2-methyl-2-[4-(nonan-2-ylamino)phenyl]propanenitrile
CID 43674379
4-(difluoromethoxy)-N-heptan-2-ylaniline
CID 43099613
4-N,4-N-dimethyl-1-N-octan-2-ylbenzene-1,4-diamine
CID 43616946
N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline
CID 54014240
N-octan-2-yl-4-(propylamino)benzamide
CID 63500795
N-hexan-2-yl-4-propoxyaniline
CID 21311820
4-N,4-N-diethyl-1-N-heptan-2-ylbenzene-1,4-diamine
CID 43680104
N-decyl-4-(10,10-difluorodecoxy)aniline
CID 151807579
4-(nonan-2-ylamino)benzenesulfonamide
CID 43129810
4-nitro-N-nonan-2-ylaniline
CID 43719788

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-propan-2-yloxypropyl)-4-N-[(2R)-undecan-2-yl]benzene-1,4-diamine?
The IUPAC name of 1-N-(3-propan-2-yloxypropyl)-4-N-[(2R)-undecan-2-yl]benzene-1,4-diamine (CID 98160577) is 1-N-(3-propan-2-yloxypropyl)-4-N-[(2R)-undecan-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 1-N-(3-propan-2-yloxypropyl)-4-N-[(2R)-undecan-2-yl]benzene-1,4-diamine?
The canonical SMILES for 1-N-(3-propan-2-yloxypropyl)-4-N-[(2R)-undecan-2-yl]benzene-1,4-diamine is CCCCCCCCC[C@@H](C)Nc1ccc(NCCCOC(C)C)cc1.
What is the InChIKey of 1-N-(3-propan-2-yloxypropyl)-4-N-[(2R)-undecan-2-yl]benzene-1,4-diamine?
The InChIKey is NKFMSLUUDMMFJL-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H42N2O/c1-5-6-7-8-9-10-11-13-21(4)25-23-16-14-22(15-17-23)24-18-12-19-26-20(2)3/h14-17,20-21,24-25H,5-13,18-19H2,1-4H3/t21-/m1/s1.
What are the key properties of 1-N-(3-propan-2-yloxypropyl)-4-N-[(2R)-undecan-2-yl]benzene-1,4-diamine?
1-N-(3-propan-2-yloxypropyl)-4-N-[(2R)-undecan-2-yl]benzene-1,4-diamine has a molecular weight of 362.60 g/mol, XLogP of 6.85, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-propan-2-yloxypropyl)-4-N-[(2R)-undecan-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 98160577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).