N-[(E)-3-chloroprop-2-enyl]-4-methoxybutan-2-amine

C8H16ClNO — CID 107899985

IUPACN-[(E)-3-chloroprop-2-enyl]-4-methoxybutan-2-amine
SMILESCOCCC(C)NC/C=C/Cl
InChIInChI=1S/C8H16ClNO/c1-8(4-7-11-2)10-6-3-5-9/h3,5,8,10H,4,6-7H2,1-2H3/b5-3+
InChIKeyIJKYFIZEWIXQKF-HWKANZROSA-N
MW177.67 g/mol
LogP1.75
Rot. Bonds6

About N-[(E)-3-chloroprop-2-enyl]-4-methoxybutan-2-amine

N-[(E)-3-chloroprop-2-enyl]-4-methoxybutan-2-amine (PubChem CID 107899985) has the molecular formula C8H16ClNO and a molecular weight of 177.67 g/mol. Its IUPAC name is N-[(E)-3-chloroprop-2-enyl]-4-methoxybutan-2-amine.

Molecular Properties

Compound NameN-[(E)-3-chloroprop-2-enyl]-4-methoxybutan-2-amine
PubChem CID107899985
Molecular FormulaC8H16ClNO
Molecular Weight177.67 g/mol
Exact Mass177.09
IUPAC NameN-[(E)-3-chloroprop-2-enyl]-4-methoxybutan-2-amine
SMILESCOCCC(C)NC/C=C/Cl
InChIInChI=1S/C8H16ClNO/c1-8(4-7-11-2)10-6-3-5-9/h3,5,8,10H,4,6-7H2,1-2H3/b5-3+
InChIKeyIJKYFIZEWIXQKF-HWKANZROSA-N
XLogP1.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.67
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methoxy-N-prop-2-enylbutan-2-amine
CID 61863944
N-(2-chloroprop-2-enyl)-4-methoxybutan-2-amine
CID 64604031
2-chloro-3-methoxy-N-prop-2-enylpropan-1-amine
CID 65023584
3-(3-chloroprop-2-enoxy)-N-propan-2-ylpropan-1-amine
CID 76940692
N-(2,3-dichloroprop-2-enyl)-4-methoxybutan-2-amine
CID 79168126
(E)-4-chloro-N-(3-methoxypropyl)but-2-en-1-amine
CID 81429259
N-[(E)-4-chlorobut-2-enyl]-1-methoxy-3-methylbutan-2-amine
CID 81429422
N-[(E)-4-chlorobut-2-enyl]-1-methoxybutan-2-amine
CID 81429550
N-[(E)-4-chlorobut-2-enyl]-1-methoxypentan-2-amine
CID 81429677
N-[(E)-4-chlorobut-2-enyl]-3-methoxy-2-methylpropan-1-amine
CID 81429805
(E)-4-chloro-N-(1-methoxypropan-2-yl)but-2-en-1-amine
CID 81430233
(E)-4-chloro-N-(3-ethoxypropyl)but-2-en-1-amine
CID 81430407

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-chloroprop-2-enyl]-4-methoxybutan-2-amine?
The IUPAC name of N-[(E)-3-chloroprop-2-enyl]-4-methoxybutan-2-amine (CID 107899985) is N-[(E)-3-chloroprop-2-enyl]-4-methoxybutan-2-amine.
What is the SMILES notation for N-[(E)-3-chloroprop-2-enyl]-4-methoxybutan-2-amine?
The canonical SMILES for N-[(E)-3-chloroprop-2-enyl]-4-methoxybutan-2-amine is COCCC(C)NC/C=C/Cl.
What is the InChIKey of N-[(E)-3-chloroprop-2-enyl]-4-methoxybutan-2-amine?
The InChIKey is IJKYFIZEWIXQKF-HWKANZROSA-N. The full InChI is InChI=1S/C8H16ClNO/c1-8(4-7-11-2)10-6-3-5-9/h3,5,8,10H,4,6-7H2,1-2H3/b5-3+.
What are the key properties of N-[(E)-3-chloroprop-2-enyl]-4-methoxybutan-2-amine?
N-[(E)-3-chloroprop-2-enyl]-4-methoxybutan-2-amine has a molecular weight of 177.67 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-chloroprop-2-enyl]-4-methoxybutan-2-amine is sourced from PubChem (CID 107899985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).