4-methyl-1-N,1-N-dioctylbenzene-1,2-diamine

C23H42N2 — CID 155149115

IUPAC4-methyl-1-N,1-N-dioctylbenzene-1,2-diamine
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(C)cc1N
InChIInChI=1S/C23H42N2/c1-4-6-8-10-12-14-18-25(19-15-13-11-9-7-5-2)23-17-16-21(3)20-22(23)24/h16-17,20H,4-15,18-19,24H2,1-3H3
InChIKeyNPFWPWHJQCRFJM-UHFFFAOYSA-N
MW346.60 g/mol
LogP7.10
Rot. Bonds15

About 4-methyl-1-N,1-N-dioctylbenzene-1,2-diamine

4-methyl-1-N,1-N-dioctylbenzene-1,2-diamine (PubChem CID 155149115) has the molecular formula C23H42N2 and a molecular weight of 346.60 g/mol. Its IUPAC name is 4-methyl-1-N,1-N-dioctylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-methyl-1-N,1-N-dioctylbenzene-1,2-diamine
PubChem CID155149115
Molecular FormulaC23H42N2
Molecular Weight346.60 g/mol
Exact Mass346.33
IUPAC Name4-methyl-1-N,1-N-dioctylbenzene-1,2-diamine
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(C)cc1N
InChIInChI=1S/C23H42N2/c1-4-6-8-10-12-14-18-25(19-15-13-11-9-7-5-2)23-17-16-21(3)20-22(23)24/h16-17,20H,4-15,18-19,24H2,1-3H3
InChIKeyNPFWPWHJQCRFJM-UHFFFAOYSA-N
XLogP7.10
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.60
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methane;4-methyl-1-N,1-N-dipropylbenzene-1,2-diamine
CID 144540155
2-N-nonyl-2-N-propylbenzene-1,2-diamine
CID 63532032
N,N-diheptyl-4-methylaniline
CID 20558578
2-(aminomethyl)-N,N-dibutyl-5-methylaniline
CID 55057054
3-amino-4-(dibutylamino)benzoic acid
CID 22096622
3-amino-4-(dibutylamino)benzamide
CID 43448369
4-methyl-1-N,1-N-bis(prop-2-enyl)benzene-1,2-diamine
CID 56831517
2,4-difluoro-N-hexyl-N-nonylaniline
CID 22637380
4,5-dibromo-1-N,1-N,2-N,2-N-tetra(icosyl)benzene-1,2-diamine
CID 159848569
ethane;4-methyl-N,N-dipentylaniline
CID 144729542
1-N-ethyl-4-methyl-1-N-[(2-methylphenyl)methyl]benzene-1,2-diamine
CID 43587740
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-N,1-N-dioctylbenzene-1,2-diamine?
The IUPAC name of 4-methyl-1-N,1-N-dioctylbenzene-1,2-diamine (CID 155149115) is 4-methyl-1-N,1-N-dioctylbenzene-1,2-diamine.
What is the SMILES notation for 4-methyl-1-N,1-N-dioctylbenzene-1,2-diamine?
The canonical SMILES for 4-methyl-1-N,1-N-dioctylbenzene-1,2-diamine is CCCCCCCCN(CCCCCCCC)c1ccc(C)cc1N.
What is the InChIKey of 4-methyl-1-N,1-N-dioctylbenzene-1,2-diamine?
The InChIKey is NPFWPWHJQCRFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2/c1-4-6-8-10-12-14-18-25(19-15-13-11-9-7-5-2)23-17-16-21(3)20-22(23)24/h16-17,20H,4-15,18-19,24H2,1-3H3.
What are the key properties of 4-methyl-1-N,1-N-dioctylbenzene-1,2-diamine?
4-methyl-1-N,1-N-dioctylbenzene-1,2-diamine has a molecular weight of 346.60 g/mol, XLogP of 7.10, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N,1-N-dioctylbenzene-1,2-diamine is sourced from PubChem (CID 155149115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).