(3R,5R)-N-but-3-enyl-5-chloro-3-methylheptan-1-amine

C12H24ClN — CID 146259167

IUPAC(3R,5R)-N-but-3-enyl-5-chloro-3-methylheptan-1-amine
SMILESC=CCCNCC[C@@H](C)C[C@H](Cl)CC
InChIInChI=1S/C12H24ClN/c1-4-6-8-14-9-7-11(3)10-12(13)5-2/h4,11-12,14H,1,5-10H2,2-3H3/t11-,12-/m1/s1
InChIKeyBUSOYOWVDOOYFE-VXGBXAGGSA-N
MW217.78 g/mol
LogP3.59
Rot. Bonds9

About (3R,5R)-N-but-3-enyl-5-chloro-3-methylheptan-1-amine

(3R,5R)-N-but-3-enyl-5-chloro-3-methylheptan-1-amine (PubChem CID 146259167) has the molecular formula C12H24ClN and a molecular weight of 217.78 g/mol. Its IUPAC name is (3R,5R)-N-but-3-enyl-5-chloro-3-methylheptan-1-amine.

Molecular Properties

Compound Name(3R,5R)-N-but-3-enyl-5-chloro-3-methylheptan-1-amine
PubChem CID146259167
Molecular FormulaC12H24ClN
Molecular Weight217.78 g/mol
Exact Mass217.16
IUPAC Name(3R,5R)-N-but-3-enyl-5-chloro-3-methylheptan-1-amine
SMILESC=CCCNCC[C@@H](C)C[C@H](Cl)CC
InChIInChI=1S/C12H24ClN/c1-4-6-8-14-9-7-11(3)10-12(13)5-2/h4,11-12,14H,1,5-10H2,2-3H3/t11-,12-/m1/s1
InChIKeyBUSOYOWVDOOYFE-VXGBXAGGSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.78
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-but-3-enyl-5-chloro-3-methylheptan-1-amine?
The IUPAC name of (3R,5R)-N-but-3-enyl-5-chloro-3-methylheptan-1-amine (CID 146259167) is (3R,5R)-N-but-3-enyl-5-chloro-3-methylheptan-1-amine.
What is the SMILES notation for (3R,5R)-N-but-3-enyl-5-chloro-3-methylheptan-1-amine?
The canonical SMILES for (3R,5R)-N-but-3-enyl-5-chloro-3-methylheptan-1-amine is C=CCCNCC[C@@H](C)C[C@H](Cl)CC.
What is the InChIKey of (3R,5R)-N-but-3-enyl-5-chloro-3-methylheptan-1-amine?
The InChIKey is BUSOYOWVDOOYFE-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H24ClN/c1-4-6-8-14-9-7-11(3)10-12(13)5-2/h4,11-12,14H,1,5-10H2,2-3H3/t11-,12-/m1/s1.
What are the key properties of (3R,5R)-N-but-3-enyl-5-chloro-3-methylheptan-1-amine?
(3R,5R)-N-but-3-enyl-5-chloro-3-methylheptan-1-amine has a molecular weight of 217.78 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-but-3-enyl-5-chloro-3-methylheptan-1-amine is sourced from PubChem (CID 146259167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).