2-N-(4-bromo-3-chlorophenyl)heptane-1,2-diamine

C13H20BrClN2 — CID 107619613

IUPAC2-N-(4-bromo-3-chlorophenyl)heptane-1,2-diamine
SMILESCCCCCC(CN)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H20BrClN2/c1-2-3-4-5-11(9-16)17-10-6-7-12(14)13(15)8-10/h6-8,11,17H,2-5,9,16H2,1H3
InChIKeyDSJUASLPYKUKPA-UHFFFAOYSA-N
MW319.67 g/mol
LogP4.42
Rot. Bonds7

About 2-N-(4-bromo-3-chlorophenyl)heptane-1,2-diamine

2-N-(4-bromo-3-chlorophenyl)heptane-1,2-diamine (PubChem CID 107619613) has the molecular formula C13H20BrClN2 and a molecular weight of 319.67 g/mol. Its IUPAC name is 2-N-(4-bromo-3-chlorophenyl)heptane-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-3-chlorophenyl)heptane-1,2-diamine
PubChem CID107619613
Molecular FormulaC13H20BrClN2
Molecular Weight319.67 g/mol
Exact Mass318.05
IUPAC Name2-N-(4-bromo-3-chlorophenyl)heptane-1,2-diamine
SMILESCCCCCC(CN)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H20BrClN2/c1-2-3-4-5-11(9-16)17-10-6-7-12(14)13(15)8-10/h6-8,11,17H,2-5,9,16H2,1H3
InChIKeyDSJUASLPYKUKPA-UHFFFAOYSA-N
XLogP4.42
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(4-bromo-3-chloroanilino)-N,N-diethylbutanamide
CID 107619662
2-N-(3-bromophenyl)hexane-1,2-diamine
CID 65377694
2-N-(4-fluorophenyl)nonane-1,2-diamine
CID 65378747
2-N-(3-fluorophenyl)heptane-1,2-diamine
CID 65383612
N-(4-bromo-3-chlorophenyl)-1-(5-ethylthiophen-2-yl)ethane-1,2-diamine
CID 107619443
2-bromo-5-chloro-N-undecan-6-ylaniline
CID 81264421
4-bromo-3-chloro-N-(1-methoxybutan-2-yl)aniline
CID 107619352
1-(4-bromo-3-chlorophenyl)undecylhydrazine
CID 105298371
2-chloro-4-(octan-4-ylamino)benzenecarbothioamide
CID 106023844
2-N-(4-bromo-3-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine
CID 107619605
N-(4-bromo-3-chlorophenyl)-1-(3-ethoxyphenyl)ethane-1,2-diamine
CID 107619711
N-(4-bromo-3-chlorophenyl)decanamide
CID 107620607

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-3-chlorophenyl)heptane-1,2-diamine?
The IUPAC name of 2-N-(4-bromo-3-chlorophenyl)heptane-1,2-diamine (CID 107619613) is 2-N-(4-bromo-3-chlorophenyl)heptane-1,2-diamine.
What is the SMILES notation for 2-N-(4-bromo-3-chlorophenyl)heptane-1,2-diamine?
The canonical SMILES for 2-N-(4-bromo-3-chlorophenyl)heptane-1,2-diamine is CCCCCC(CN)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 2-N-(4-bromo-3-chlorophenyl)heptane-1,2-diamine?
The InChIKey is DSJUASLPYKUKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrClN2/c1-2-3-4-5-11(9-16)17-10-6-7-12(14)13(15)8-10/h6-8,11,17H,2-5,9,16H2,1H3.
What are the key properties of 2-N-(4-bromo-3-chlorophenyl)heptane-1,2-diamine?
2-N-(4-bromo-3-chlorophenyl)heptane-1,2-diamine has a molecular weight of 319.67 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromo-3-chlorophenyl)heptane-1,2-diamine is sourced from PubChem (CID 107619613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).