N-(2-chlorophenyl)-N',N'-dioctylpropane-1,3-diamine

C25H45ClN2 — CID 175592043

IUPACN-(2-chlorophenyl)-N',N'-dioctylpropane-1,3-diamine
SMILESCCCCCCCCN(CCCCCCCC)CCCNc1ccccc1Cl
InChIInChI=1S/C25H45ClN2/c1-3-5-7-9-11-15-21-28(22-16-12-10-8-6-4-2)23-17-20-27-25-19-14-13-18-24(25)26/h13-14,18-19,27H,3-12,15-17,20-23H2,1-2H3
InChIKeyHGXYIAPENZILJO-UHFFFAOYSA-N
MW409.10 g/mol
LogP8.16
Rot. Bonds19

About N-(2-chlorophenyl)-N',N'-dioctylpropane-1,3-diamine

N-(2-chlorophenyl)-N',N'-dioctylpropane-1,3-diamine (PubChem CID 175592043) has the molecular formula C25H45ClN2 and a molecular weight of 409.10 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N',N'-dioctylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N',N'-dioctylpropane-1,3-diamine
PubChem CID175592043
Molecular FormulaC25H45ClN2
Molecular Weight409.10 g/mol
Exact Mass408.33
IUPAC NameN-(2-chlorophenyl)-N',N'-dioctylpropane-1,3-diamine
SMILESCCCCCCCCN(CCCCCCCC)CCCNc1ccccc1Cl
InChIInChI=1S/C25H45ClN2/c1-3-5-7-9-11-15-21-28(22-16-12-10-8-6-4-2)23-17-20-27-25-19-14-13-18-24(25)26/h13-14,18-19,27H,3-12,15-17,20-23H2,1-2H3
InChIKeyHGXYIAPENZILJO-UHFFFAOYSA-N
XLogP8.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.10
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 141284626
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3-chloro-1-N-hexylbenzene-1,2-diamine
CID 104834589
3-chloro-1-N-decylbenzene-1,2-diamine
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3-chloro-2-fluoro-N-octylaniline
CID 43129398
3-chloro-2-N,2-N-dimethyl-1-N-pentylbenzene-1,2-diamine
CID 43739667
5-(2-chloroanilino)pentane-1-sulfonate;tetrabutylazanium
CID 22416084
2-(hexadecylamino)phenol
CID 154256819
2,4-dichloro-N-decylaniline
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1-N-heptyl-2-N,2-N-dimethylbenzene-1,2-diamine
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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-N',N'-dioctylpropane-1,3-diamine?
The IUPAC name of N-(2-chlorophenyl)-N',N'-dioctylpropane-1,3-diamine (CID 175592043) is N-(2-chlorophenyl)-N',N'-dioctylpropane-1,3-diamine.
What is the SMILES notation for N-(2-chlorophenyl)-N',N'-dioctylpropane-1,3-diamine?
The canonical SMILES for N-(2-chlorophenyl)-N',N'-dioctylpropane-1,3-diamine is CCCCCCCCN(CCCCCCCC)CCCNc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-N',N'-dioctylpropane-1,3-diamine?
The InChIKey is HGXYIAPENZILJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45ClN2/c1-3-5-7-9-11-15-21-28(22-16-12-10-8-6-4-2)23-17-20-27-25-19-14-13-18-24(25)26/h13-14,18-19,27H,3-12,15-17,20-23H2,1-2H3.
What are the key properties of N-(2-chlorophenyl)-N',N'-dioctylpropane-1,3-diamine?
N-(2-chlorophenyl)-N',N'-dioctylpropane-1,3-diamine has a molecular weight of 409.10 g/mol, XLogP of 8.16, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N',N'-dioctylpropane-1,3-diamine is sourced from PubChem (CID 175592043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).