N-(2-chloro-3-methoxypropyl)butan-2-amine

C8H18ClNO — CID 79443922

IUPACN-(2-chloro-3-methoxypropyl)butan-2-amine
SMILESCCC(C)NCC(Cl)COC
InChIInChI=1S/C8H18ClNO/c1-4-7(2)10-5-8(9)6-11-3/h7-8,10H,4-6H2,1-3H3
InChIKeyCJBGCQYDKCBPRV-UHFFFAOYSA-N
MW179.69 g/mol
LogP1.63
Rot. Bonds6

About N-(2-chloro-3-methoxypropyl)butan-2-amine

N-(2-chloro-3-methoxypropyl)butan-2-amine (PubChem CID 79443922) has the molecular formula C8H18ClNO and a molecular weight of 179.69 g/mol. Its IUPAC name is N-(2-chloro-3-methoxypropyl)butan-2-amine.

Molecular Properties

Compound NameN-(2-chloro-3-methoxypropyl)butan-2-amine
PubChem CID79443922
Molecular FormulaC8H18ClNO
Molecular Weight179.69 g/mol
Exact Mass179.11
IUPAC NameN-(2-chloro-3-methoxypropyl)butan-2-amine
SMILESCCC(C)NCC(Cl)COC
InChIInChI=1S/C8H18ClNO/c1-4-7(2)10-5-8(9)6-11-3/h7-8,10H,4-6H2,1-3H3
InChIKeyCJBGCQYDKCBPRV-UHFFFAOYSA-N
XLogP1.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.69
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-3-methoxypropyl)pentan-2-amine
CID 107887414
N-(2-chloro-3-methoxypropyl)-2-methylpropan-1-amine
CID 65023756
N-(2-methoxyethyl)butan-2-amine
CID 43190188
2-chloro-3-ethyl-N-(4-methoxybutan-2-yl)pentan-1-amine
CID 106286279
N-(2-chlorobutyl)pentan-2-amine
CID 107887575
N-(2-fluoropropyl)butan-2-amine
CID 163635635
2-chloro-3-methoxy-N-(3-methoxypropyl)propan-1-amine
CID 65023754
(2R)-1-(1-methoxypropan-2-ylamino)propan-2-ol
CID 103906714
N-(2-propan-2-yloxypropyl)butan-2-amine
CID 62567669
N-(2-chloro-3-methoxypropyl)-2-methylpentanamide
CID 114298733
N-(3-chloro-4-methoxybutyl)-2-methylbutanamide
CID 106244043
N-(2-chloro-3-methoxypropyl)-N,2-dimethylbutan-1-amine
CID 63387954

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-methoxypropyl)butan-2-amine?
The IUPAC name of N-(2-chloro-3-methoxypropyl)butan-2-amine (CID 79443922) is N-(2-chloro-3-methoxypropyl)butan-2-amine.
What is the SMILES notation for N-(2-chloro-3-methoxypropyl)butan-2-amine?
The canonical SMILES for N-(2-chloro-3-methoxypropyl)butan-2-amine is CCC(C)NCC(Cl)COC.
What is the InChIKey of N-(2-chloro-3-methoxypropyl)butan-2-amine?
The InChIKey is CJBGCQYDKCBPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClNO/c1-4-7(2)10-5-8(9)6-11-3/h7-8,10H,4-6H2,1-3H3.
What are the key properties of N-(2-chloro-3-methoxypropyl)butan-2-amine?
N-(2-chloro-3-methoxypropyl)butan-2-amine has a molecular weight of 179.69 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxypropyl)butan-2-amine is sourced from PubChem (CID 79443922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).