3-chloro-1-N-[4-(dimethylamino)butan-2-yl]benzene-1,2-diamine

C12H20ClN3 — CID 104834299

IUPAC3-chloro-1-N-[4-(dimethylamino)butan-2-yl]benzene-1,2-diamine
SMILESCC(CCN(C)C)Nc1cccc(Cl)c1N
InChIInChI=1S/C12H20ClN3/c1-9(7-8-16(2)3)15-11-6-4-5-10(13)12(11)14/h4-6,9,15H,7-8,14H2,1-3H3
InChIKeyRDAORKSZRMOWQQ-UHFFFAOYSA-N
MW241.77 g/mol
LogP2.67
Rot. Bonds5

About 3-chloro-1-N-[4-(dimethylamino)butan-2-yl]benzene-1,2-diamine

3-chloro-1-N-[4-(dimethylamino)butan-2-yl]benzene-1,2-diamine (PubChem CID 104834299) has the molecular formula C12H20ClN3 and a molecular weight of 241.77 g/mol. Its IUPAC name is 3-chloro-1-N-[4-(dimethylamino)butan-2-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-[4-(dimethylamino)butan-2-yl]benzene-1,2-diamine
PubChem CID104834299
Molecular FormulaC12H20ClN3
Molecular Weight241.77 g/mol
Exact Mass241.13
IUPAC Name3-chloro-1-N-[4-(dimethylamino)butan-2-yl]benzene-1,2-diamine
SMILESCC(CCN(C)C)Nc1cccc(Cl)c1N
InChIInChI=1S/C12H20ClN3/c1-9(7-8-16(2)3)15-11-6-4-5-10(13)12(11)14/h4-6,9,15H,7-8,14H2,1-3H3
InChIKeyRDAORKSZRMOWQQ-UHFFFAOYSA-N
XLogP2.67
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.77
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-N-(5-methylhexan-2-yl)benzene-1,2-diamine
CID 104834574
3-chloro-1-N-pentan-2-ylbenzene-1,2-diamine
CID 104833946
1-N-butan-2-yl-3-chlorobenzene-1,2-diamine
CID 104833933
2-amino-3-chloro-N-[4-(dimethylamino)butan-2-yl]benzamide
CID 113331728
3-chloro-1-N-(1-ethoxypropan-2-yl)benzene-1,2-diamine
CID 104834375
3-chloro-1-N-(3-ethylpentan-2-yl)benzene-1,2-diamine
CID 104834569
3-N-(3-hydrazinyl-2-nitrophenyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 80904449
6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine
CID 106947839
1-N-[4-(dimethylamino)butan-2-yl]-3,5-difluorobenzene-1,2-diamine
CID 115506768
3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid
CID 63087477
methyl 2-(2-amino-3-chloroanilino)propanoate
CID 104834283
6-chloro-4-N-[4-(dimethylamino)butan-2-yl]pyrimidine-4,5-diamine
CID 63024122

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-[4-(dimethylamino)butan-2-yl]benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-[4-(dimethylamino)butan-2-yl]benzene-1,2-diamine (CID 104834299) is 3-chloro-1-N-[4-(dimethylamino)butan-2-yl]benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-[4-(dimethylamino)butan-2-yl]benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-[4-(dimethylamino)butan-2-yl]benzene-1,2-diamine is CC(CCN(C)C)Nc1cccc(Cl)c1N.
What is the InChIKey of 3-chloro-1-N-[4-(dimethylamino)butan-2-yl]benzene-1,2-diamine?
The InChIKey is RDAORKSZRMOWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3/c1-9(7-8-16(2)3)15-11-6-4-5-10(13)12(11)14/h4-6,9,15H,7-8,14H2,1-3H3.
What are the key properties of 3-chloro-1-N-[4-(dimethylamino)butan-2-yl]benzene-1,2-diamine?
3-chloro-1-N-[4-(dimethylamino)butan-2-yl]benzene-1,2-diamine has a molecular weight of 241.77 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-[4-(dimethylamino)butan-2-yl]benzene-1,2-diamine is sourced from PubChem (CID 104834299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).