1-N-(3-heptoxyphenyl)benzene-1,2,4-triamine

C19H27N3O — CID 54794959

IUPAC1-N-(3-heptoxyphenyl)benzene-1,2,4-triamine
SMILESCCCCCCCOc1cccc(Nc2ccc(N)cc2N)c1
InChIInChI=1S/C19H27N3O/c1-2-3-4-5-6-12-23-17-9-7-8-16(14-17)22-19-11-10-15(20)13-18(19)21/h7-11,13-14,22H,2-6,12,20-21H2,1H3
InChIKeyXQSGTWDRZABTFL-UHFFFAOYSA-N
MW313.45 g/mol
LogP4.94
Rot. Bonds9

About 1-N-(3-heptoxyphenyl)benzene-1,2,4-triamine

1-N-(3-heptoxyphenyl)benzene-1,2,4-triamine (PubChem CID 54794959) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-N-(3-heptoxyphenyl)benzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-(3-heptoxyphenyl)benzene-1,2,4-triamine
PubChem CID54794959
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC Name1-N-(3-heptoxyphenyl)benzene-1,2,4-triamine
SMILESCCCCCCCOc1cccc(Nc2ccc(N)cc2N)c1
InChIInChI=1S/C19H27N3O/c1-2-3-4-5-6-12-23-17-9-7-8-16(14-17)22-19-11-10-15(20)13-18(19)21/h7-11,13-14,22H,2-6,12,20-21H2,1H3
InChIKeyXQSGTWDRZABTFL-UHFFFAOYSA-N
XLogP4.94
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-N-(3-propan-2-yloxyphenyl)benzene-1,2,4-triamine
CID 54794975
3-hexoxy-N-(4-phenylphenyl)aniline
CID 90222153
1-N-(3-ethoxyphenyl)-4-iodobenzene-1,2-diamine
CID 66066299
2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 58789715
1,3-dihexadecoxybenzene
CID 12686834
3-octoxy-N-propan-2-ylaniline
CID 139718157
(3-hexoxyphenyl)urea
CID 102387253
(3-hexoxyphenyl)cyanamide
CID 54806628
1-(3-hexoxyphenyl)-3-phenylthiourea
CID 17094723
2-fluoro-4-hexoxy-N-phenylaniline
CID 160967135
4-heptoxybenzene-1,2-diamine
CID 54795786
3-butoxy-N-octylaniline
CID 54800685

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-heptoxyphenyl)benzene-1,2,4-triamine?
The IUPAC name of 1-N-(3-heptoxyphenyl)benzene-1,2,4-triamine (CID 54794959) is 1-N-(3-heptoxyphenyl)benzene-1,2,4-triamine.
What is the SMILES notation for 1-N-(3-heptoxyphenyl)benzene-1,2,4-triamine?
The canonical SMILES for 1-N-(3-heptoxyphenyl)benzene-1,2,4-triamine is CCCCCCCOc1cccc(Nc2ccc(N)cc2N)c1.
What is the InChIKey of 1-N-(3-heptoxyphenyl)benzene-1,2,4-triamine?
The InChIKey is XQSGTWDRZABTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-2-3-4-5-6-12-23-17-9-7-8-16(14-17)22-19-11-10-15(20)13-18(19)21/h7-11,13-14,22H,2-6,12,20-21H2,1H3.
What are the key properties of 1-N-(3-heptoxyphenyl)benzene-1,2,4-triamine?
1-N-(3-heptoxyphenyl)benzene-1,2,4-triamine has a molecular weight of 313.45 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-heptoxyphenyl)benzene-1,2,4-triamine is sourced from PubChem (CID 54794959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).