N-[(E)-3-chloroprop-2-enoxy]butan-1-amine

C7H14ClNO — CID 174258443

IUPACN-[(E)-3-chloroprop-2-enoxy]butan-1-amine
SMILESCCCCNOC/C=C/Cl
InChIInChI=1S/C7H14ClNO/c1-2-3-6-9-10-7-4-5-8/h4-5,9H,2-3,6-7H2,1H3/b5-4+
InChIKeyAQXLMKPZCBKIJQ-SNAWJCMRSA-N
MW163.65 g/mol
LogP2.06
Rot. Bonds6

About N-[(E)-3-chloroprop-2-enoxy]butan-1-amine

N-[(E)-3-chloroprop-2-enoxy]butan-1-amine (PubChem CID 174258443) has the molecular formula C7H14ClNO and a molecular weight of 163.65 g/mol. Its IUPAC name is N-[(E)-3-chloroprop-2-enoxy]butan-1-amine.

Molecular Properties

Compound NameN-[(E)-3-chloroprop-2-enoxy]butan-1-amine
PubChem CID174258443
Molecular FormulaC7H14ClNO
Molecular Weight163.65 g/mol
Exact Mass163.08
IUPAC NameN-[(E)-3-chloroprop-2-enoxy]butan-1-amine
SMILESCCCCNOC/C=C/Cl
InChIInChI=1S/C7H14ClNO/c1-2-3-6-9-10-7-4-5-8/h4-5,9H,2-3,6-7H2,1H3/b5-4+
InChIKeyAQXLMKPZCBKIJQ-SNAWJCMRSA-N
XLogP2.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.65
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(ethoxymethoxy)butan-1-amine
CID 173191975
N-[2-(pentylamino)oxyethoxy]pentan-1-amine
CID 87873811
N-(butoxymethoxy)butan-1-amine
CID 173191870
1-chlorohept-1-ene
CID 520074
N-silyloxybutan-1-amine
CID 173037843
N-butoxydecan-1-amine
CID 154317996
1-[(E)-3-chloroprop-2-enoxy]-4-methylpentane
CID 170444045
1-[(Z)-3-chloroprop-2-enoxy]-4-methylpentane
CID 170444047
CID 174727700
CID 174727700
(E)-1-chlorododec-1-ene
CID 6438318
3-dodecoxy-N-tetradecoxypropan-1-amine
CID 87645164
N-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 82711441

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-chloroprop-2-enoxy]butan-1-amine?
The IUPAC name of N-[(E)-3-chloroprop-2-enoxy]butan-1-amine (CID 174258443) is N-[(E)-3-chloroprop-2-enoxy]butan-1-amine.
What is the SMILES notation for N-[(E)-3-chloroprop-2-enoxy]butan-1-amine?
The canonical SMILES for N-[(E)-3-chloroprop-2-enoxy]butan-1-amine is CCCCNOC/C=C/Cl.
What is the InChIKey of N-[(E)-3-chloroprop-2-enoxy]butan-1-amine?
The InChIKey is AQXLMKPZCBKIJQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H14ClNO/c1-2-3-6-9-10-7-4-5-8/h4-5,9H,2-3,6-7H2,1H3/b5-4+.
What are the key properties of N-[(E)-3-chloroprop-2-enoxy]butan-1-amine?
N-[(E)-3-chloroprop-2-enoxy]butan-1-amine has a molecular weight of 163.65 g/mol, XLogP of 2.06, 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-enoxy]butan-1-amine is sourced from PubChem (CID 174258443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).