4-chloro-3-methyl-N-propan-2-ylbut-3-en-1-amine

C8H16ClN — CID 106439917

IUPAC4-chloro-3-methyl-N-propan-2-ylbut-3-en-1-amine
SMILESCC(=CCl)CCNC(C)C
InChIInChI=1S/C8H16ClN/c1-7(2)10-5-4-8(3)6-9/h6-7,10H,4-5H2,1-3H3
InChIKeySGCZCFNERRMQRO-UHFFFAOYSA-N
MW161.68 g/mol
LogP2.52
Rot. Bonds4

About 4-chloro-3-methyl-N-propan-2-ylbut-3-en-1-amine

4-chloro-3-methyl-N-propan-2-ylbut-3-en-1-amine (PubChem CID 106439917) has the molecular formula C8H16ClN and a molecular weight of 161.68 g/mol. Its IUPAC name is 4-chloro-3-methyl-N-propan-2-ylbut-3-en-1-amine.

Molecular Properties

Compound Name4-chloro-3-methyl-N-propan-2-ylbut-3-en-1-amine
PubChem CID106439917
Molecular FormulaC8H16ClN
Molecular Weight161.68 g/mol
Exact Mass161.10
IUPAC Name4-chloro-3-methyl-N-propan-2-ylbut-3-en-1-amine
SMILESCC(=CCl)CCNC(C)C
InChIInChI=1S/C8H16ClN/c1-7(2)10-5-4-8(3)6-9/h6-7,10H,4-5H2,1-3H3
InChIKeySGCZCFNERRMQRO-UHFFFAOYSA-N
XLogP2.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.68
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 106437270

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-N-propan-2-ylbut-3-en-1-amine?
The IUPAC name of 4-chloro-3-methyl-N-propan-2-ylbut-3-en-1-amine (CID 106439917) is 4-chloro-3-methyl-N-propan-2-ylbut-3-en-1-amine.
What is the SMILES notation for 4-chloro-3-methyl-N-propan-2-ylbut-3-en-1-amine?
The canonical SMILES for 4-chloro-3-methyl-N-propan-2-ylbut-3-en-1-amine is CC(=CCl)CCNC(C)C.
What is the InChIKey of 4-chloro-3-methyl-N-propan-2-ylbut-3-en-1-amine?
The InChIKey is SGCZCFNERRMQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClN/c1-7(2)10-5-4-8(3)6-9/h6-7,10H,4-5H2,1-3H3.
What are the key properties of 4-chloro-3-methyl-N-propan-2-ylbut-3-en-1-amine?
4-chloro-3-methyl-N-propan-2-ylbut-3-en-1-amine has a molecular weight of 161.68 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-N-propan-2-ylbut-3-en-1-amine is sourced from PubChem (CID 106439917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).