3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylpropan-1-ol

C7H14ClNO — CID 107900002

IUPAC3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylpropan-1-ol
SMILESCC(CO)CNC/C=C/Cl
InChIInChI=1S/C7H14ClNO/c1-7(6-10)5-9-4-2-3-8/h2-3,7,9-10H,4-6H2,1H3/b3-2+
InChIKeyVLHHLRMHSYJFKB-NSCUHMNNSA-N
MW163.65 g/mol
LogP0.96
Rot. Bonds5

About 3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylpropan-1-ol

3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylpropan-1-ol (PubChem CID 107900002) has the molecular formula C7H14ClNO and a molecular weight of 163.65 g/mol. Its IUPAC name is 3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylpropan-1-ol
PubChem CID107900002
Molecular FormulaC7H14ClNO
Molecular Weight163.65 g/mol
Exact Mass163.08
IUPAC Name3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylpropan-1-ol
SMILESCC(CO)CNC/C=C/Cl
InChIInChI=1S/C7H14ClNO/c1-7(6-10)5-9-4-2-3-8/h2-3,7,9-10H,4-6H2,1H3/b3-2+
InChIKeyVLHHLRMHSYJFKB-NSCUHMNNSA-N
XLogP0.96
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.65
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-3-chloroprop-2-enyl]amino]-2,2-difluoropropan-1-ol
CID 106176441
3-Chloro-1-(prop-2-enylamino)propan-1-ol
CID 88597232
3-Chloro-3-(prop-2-enylamino)propan-1-ol
CID 88597233
3-(Prop-2-enylamino)propan-1-ol;hydrochloride
CID 174714178
3-(2-Chloroprop-2-enylamino)-2-methylpropan-1-ol
CID 65036346
2-Methyl-3-(prop-2-enylamino)propan-1-ol
CID 65036515
3-(2,3-Dichloroprop-2-enylamino)-2-methylpropan-1-ol
CID 79167274
3-(2,3-Dichloroprop-2-enylamino)propan-1-ol
CID 79168306
3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropan-1-ol
CID 81429284
4-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutan-1-ol
CID 81429957
3-[[(E)-4-chlorobut-2-enyl]amino]propan-1-ol
CID 81430981
3-[(3-Chloro-2-methylprop-2-enyl)amino]propan-1-ol
CID 106437468

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylpropan-1-ol?
The IUPAC name of 3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylpropan-1-ol (CID 107900002) is 3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylpropan-1-ol?
The canonical SMILES for 3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylpropan-1-ol is CC(CO)CNC/C=C/Cl.
What is the InChIKey of 3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylpropan-1-ol?
The InChIKey is VLHHLRMHSYJFKB-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H14ClNO/c1-7(6-10)5-9-4-2-3-8/h2-3,7,9-10H,4-6H2,1H3/b3-2+.
What are the key properties of 3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylpropan-1-ol?
3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylpropan-1-ol has a molecular weight of 163.65 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylpropan-1-ol is sourced from PubChem (CID 107900002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).