4-(6-aminohexyl)-N,N-bis(2-chloroethyl)aniline

C16H26Cl2N2 — CID 14650304

IUPAC4-(6-aminohexyl)-N,N-bis(2-chloroethyl)aniline
SMILESNCCCCCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C16H26Cl2N2/c17-10-13-20(14-11-18)16-8-6-15(7-9-16)5-3-1-2-4-12-19/h6-9H,1-5,10-14,19H2
InChIKeyFNOIGDUYJDTLEP-UHFFFAOYSA-N
MW317.30 g/mol
LogP4.03
Rot. Bonds11

About 4-(6-aminohexyl)-N,N-bis(2-chloroethyl)aniline

4-(6-aminohexyl)-N,N-bis(2-chloroethyl)aniline (PubChem CID 14650304) has the molecular formula C16H26Cl2N2 and a molecular weight of 317.30 g/mol. Its IUPAC name is 4-(6-aminohexyl)-N,N-bis(2-chloroethyl)aniline.

Molecular Properties

Compound Name4-(6-aminohexyl)-N,N-bis(2-chloroethyl)aniline
PubChem CID14650304
Molecular FormulaC16H26Cl2N2
Molecular Weight317.30 g/mol
Exact Mass316.15
IUPAC Name4-(6-aminohexyl)-N,N-bis(2-chloroethyl)aniline
SMILESNCCCCCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C16H26Cl2N2/c17-10-13-20(14-11-18)16-8-6-15(7-9-16)5-3-1-2-4-12-19/h6-9H,1-5,10-14,19H2
InChIKeyFNOIGDUYJDTLEP-UHFFFAOYSA-N
XLogP4.03
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N'-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]pentane-1,5-diamine
CID 169043206
4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide
CID 68943656
5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane
CID 144702988
N'-phenyl-N'-(4-phenylbutyl)propane-1,3-diamine
CID 114333029
4-[4-[2-(dimethylamino)ethyl]phenyl]butan-1-amine
CID 117314930
2-[(2-aminoacetyl)amino]acetic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 86600844
6-(4-fluorophenyl)hexan-1-amine
CID 18470415
6-(4-propylphenyl)hexan-1-amine
CID 65300510
10-(4-bromophenyl)decan-1-amine
CID 70564089
N-(2-chloroethyl)-N-(2-phenylethyl)aniline
CID 54214793
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 66967878

Frequently Asked Questions

What is the IUPAC name of 4-(6-aminohexyl)-N,N-bis(2-chloroethyl)aniline?
The IUPAC name of 4-(6-aminohexyl)-N,N-bis(2-chloroethyl)aniline (CID 14650304) is 4-(6-aminohexyl)-N,N-bis(2-chloroethyl)aniline.
What is the SMILES notation for 4-(6-aminohexyl)-N,N-bis(2-chloroethyl)aniline?
The canonical SMILES for 4-(6-aminohexyl)-N,N-bis(2-chloroethyl)aniline is NCCCCCCc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 4-(6-aminohexyl)-N,N-bis(2-chloroethyl)aniline?
The InChIKey is FNOIGDUYJDTLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26Cl2N2/c17-10-13-20(14-11-18)16-8-6-15(7-9-16)5-3-1-2-4-12-19/h6-9H,1-5,10-14,19H2.
What are the key properties of 4-(6-aminohexyl)-N,N-bis(2-chloroethyl)aniline?
4-(6-aminohexyl)-N,N-bis(2-chloroethyl)aniline has a molecular weight of 317.30 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-aminohexyl)-N,N-bis(2-chloroethyl)aniline is sourced from PubChem (CID 14650304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).