N-(1-chloropropan-2-yl)-N,3-dimethylbut-2-en-1-amine

C9H18ClN — CID 107901189

IUPACN-(1-chloropropan-2-yl)-N,3-dimethylbut-2-en-1-amine
SMILESCC(C)=CCN(C)C(C)CCl
InChIInChI=1S/C9H18ClN/c1-8(2)5-6-11(4)9(3)7-10/h5,9H,6-7H2,1-4H3
InChIKeyDDJKVVDVGDEVDJ-UHFFFAOYSA-N
MW175.70 g/mol
LogP2.51
Rot. Bonds4

About N-(1-chloropropan-2-yl)-N,3-dimethylbut-2-en-1-amine

N-(1-chloropropan-2-yl)-N,3-dimethylbut-2-en-1-amine (PubChem CID 107901189) has the molecular formula C9H18ClN and a molecular weight of 175.70 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-N,3-dimethylbut-2-en-1-amine.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-N,3-dimethylbut-2-en-1-amine
PubChem CID107901189
Molecular FormulaC9H18ClN
Molecular Weight175.70 g/mol
Exact Mass175.11
IUPAC NameN-(1-chloropropan-2-yl)-N,3-dimethylbut-2-en-1-amine
SMILESCC(C)=CCN(C)C(C)CCl
InChIInChI=1S/C9H18ClN/c1-8(2)5-6-11(4)9(3)7-10/h5,9H,6-7H2,1-4H3
InChIKeyDDJKVVDVGDEVDJ-UHFFFAOYSA-N
XLogP2.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.70
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloropropyl)-N,3-dimethylbut-2-en-1-amine
CID 107900993
N-butan-2-yl-4-chloro-N-methylbut-2-en-1-amine
CID 77051683
N-(1-chloro-2-methylpropan-2-yl)-N,3-dimethylbut-2-en-1-amine
CID 107901201
N-(1-chloropropan-2-yl)-N-methylbutan-1-amine
CID 104555107
N-(1-chloropropan-2-yl)-N-methylacetamide
CID 104555726
(E)-N,3,4-trimethyl-N-propan-2-ylpent-2-en-1-amine
CID 134511432
N-(3-bromobutyl)-N,3-dimethylbut-2-en-1-amine
CID 107901221
methyl 4-[butan-2-yl(methyl)amino]-2-methylbut-2-enoate
CID 77076417
1-chloro-N-(2-ethylsulfonylethyl)-N-methylpropan-2-amine
CID 106731281
N-(1-chloropropan-2-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 104555151
4-[butan-2-yl(methyl)amino]-2-ethylbut-2-enoic acid
CID 77100757
(E)-1-chloro-3,4-dimethylpent-2-ene
CID 14510616

Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-N,3-dimethylbut-2-en-1-amine?
The IUPAC name of N-(1-chloropropan-2-yl)-N,3-dimethylbut-2-en-1-amine (CID 107901189) is N-(1-chloropropan-2-yl)-N,3-dimethylbut-2-en-1-amine.
What is the SMILES notation for N-(1-chloropropan-2-yl)-N,3-dimethylbut-2-en-1-amine?
The canonical SMILES for N-(1-chloropropan-2-yl)-N,3-dimethylbut-2-en-1-amine is CC(C)=CCN(C)C(C)CCl.
What is the InChIKey of N-(1-chloropropan-2-yl)-N,3-dimethylbut-2-en-1-amine?
The InChIKey is DDJKVVDVGDEVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClN/c1-8(2)5-6-11(4)9(3)7-10/h5,9H,6-7H2,1-4H3.
What are the key properties of N-(1-chloropropan-2-yl)-N,3-dimethylbut-2-en-1-amine?
N-(1-chloropropan-2-yl)-N,3-dimethylbut-2-en-1-amine has a molecular weight of 175.70 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-N,3-dimethylbut-2-en-1-amine is sourced from PubChem (CID 107901189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).