(E)-N-(2-chloro-3-methoxypropyl)but-2-en-1-amine

C8H16ClNO — CID 107897694

IUPAC(E)-N-(2-chloro-3-methoxypropyl)but-2-en-1-amine
SMILESC/C=C/CNCC(Cl)COC
InChIInChI=1S/C8H16ClNO/c1-3-4-5-10-6-8(9)7-11-2/h3-4,8,10H,5-7H2,1-2H3/b4-3+
InChIKeyBEEVTNBSAOUDSX-ONEGZZNKSA-N
MW177.68 g/mol
LogP1.41
Rot. Bonds6

About (E)-N-(2-chloro-3-methoxypropyl)but-2-en-1-amine

(E)-N-(2-chloro-3-methoxypropyl)but-2-en-1-amine (PubChem CID 107897694) has the molecular formula C8H16ClNO and a molecular weight of 177.68 g/mol. Its IUPAC name is (E)-N-(2-chloro-3-methoxypropyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-(2-chloro-3-methoxypropyl)but-2-en-1-amine
PubChem CID107897694
Molecular FormulaC8H16ClNO
Molecular Weight177.68 g/mol
Exact Mass177.09
IUPAC Name(E)-N-(2-chloro-3-methoxypropyl)but-2-en-1-amine
SMILESC/C=C/CNCC(Cl)COC
InChIInChI=1S/C8H16ClNO/c1-3-4-5-10-6-8(9)7-11-2/h3-4,8,10H,5-7H2,1-2H3/b4-3+
InChIKeyBEEVTNBSAOUDSX-ONEGZZNKSA-N
XLogP1.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.68
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

N-(2-chloro-3-methoxypropyl)-2-methylpropan-1-amine
CID 65023756
2-chloro-3-methoxy-N-(3-methoxypropyl)propan-1-amine
CID 65023754
N-(3-methoxypropyl)but-2-en-1-amine
CID 141114673
(E)-N-(2-chloro-3-methoxypropyl)-N-methylbut-2-en-1-amine
CID 107897678
(2S)-3-[[(E)-but-2-enyl]amino]propane-1,2-diol
CID 131247473
3-[[(E)-but-2-enyl]amino]propane-1,2-diol
CID 107899064
N-(2-chloro-3-methoxypropyl)butan-2-amine
CID 79443922
2-chloro-N-[(4-fluorophenyl)methyl]-3-methoxypropan-1-amine
CID 65024159
2-chloro-3-methoxy-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine
CID 65024338
(Z)-N-ethylbut-2-en-1-amine;2-methylpropane
CID 171800093
N-(2-chloro-3-methoxypropyl)pentan-2-amine
CID 107887414
(Z)-N-(2-ethoxyethyl)but-2-en-1-amine
CID 143071709

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-chloro-3-methoxypropyl)but-2-en-1-amine?
The IUPAC name of (E)-N-(2-chloro-3-methoxypropyl)but-2-en-1-amine (CID 107897694) is (E)-N-(2-chloro-3-methoxypropyl)but-2-en-1-amine.
What is the SMILES notation for (E)-N-(2-chloro-3-methoxypropyl)but-2-en-1-amine?
The canonical SMILES for (E)-N-(2-chloro-3-methoxypropyl)but-2-en-1-amine is C/C=C/CNCC(Cl)COC.
What is the InChIKey of (E)-N-(2-chloro-3-methoxypropyl)but-2-en-1-amine?
The InChIKey is BEEVTNBSAOUDSX-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H16ClNO/c1-3-4-5-10-6-8(9)7-11-2/h3-4,8,10H,5-7H2,1-2H3/b4-3+.
What are the key properties of (E)-N-(2-chloro-3-methoxypropyl)but-2-en-1-amine?
(E)-N-(2-chloro-3-methoxypropyl)but-2-en-1-amine has a molecular weight of 177.68 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-chloro-3-methoxypropyl)but-2-en-1-amine is sourced from PubChem (CID 107897694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).