1-[(3-chloro-2-methylprop-2-enyl)amino]pentan-3-ol

C9H18ClNO — CID 106438119

IUPAC1-[(3-chloro-2-methylprop-2-enyl)amino]pentan-3-ol
SMILESCCC(O)CCNCC(C)=CCl
InChIInChI=1S/C9H18ClNO/c1-3-9(12)4-5-11-7-8(2)6-10/h6,9,11-12H,3-5,7H2,1-2H3
InChIKeyOZFWVDYZQKOIOM-UHFFFAOYSA-N
MW191.70 g/mol
LogP1.88
Rot. Bonds6

About 1-[(3-chloro-2-methylprop-2-enyl)amino]pentan-3-ol

1-[(3-chloro-2-methylprop-2-enyl)amino]pentan-3-ol (PubChem CID 106438119) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is 1-[(3-chloro-2-methylprop-2-enyl)amino]pentan-3-ol.

Molecular Properties

Compound Name1-[(3-chloro-2-methylprop-2-enyl)amino]pentan-3-ol
PubChem CID106438119
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC Name1-[(3-chloro-2-methylprop-2-enyl)amino]pentan-3-ol
SMILESCCC(O)CCNCC(C)=CCl
InChIInChI=1S/C9H18ClNO/c1-3-9(12)4-5-11-7-8(2)6-10/h6,9,11-12H,3-5,7H2,1-2H3
InChIKeyOZFWVDYZQKOIOM-UHFFFAOYSA-N
XLogP1.88
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 51.88
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

N-(3-chloro-2-methylprop-2-enyl)-3-methylsulfanylbutan-1-amine
CID 106438114
2-(3-hydroxypentylamino)acetic acid
CID 91143486
1-[(3-chloro-2-methylprop-2-enyl)amino]-3-ethylpentan-2-ol
CID 106438348
3-chloro-N-(3-chloropropyl)-2-methylprop-2-en-1-amine
CID 106439962
3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 106437777
3-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-2-methylprop-2-en-1-amine
CID 106438286
1-[[(2R)-2-hydroxypropyl]amino]pentan-3-ol
CID 106932604
1-(2-methylbutylamino)pentan-3-ol
CID 115887931
3-[(3-chloro-2-methylprop-2-enyl)amino]propanamide
CID 106437480
N-(3-chloro-2-methylprop-2-enyl)-N',N'-dimethylpropane-1,3-diamine
CID 106437388
3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 106437778
4-(2,3-dichloroprop-2-enylamino)-1-methoxybutan-2-ol
CID 106246561

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-methylprop-2-enyl)amino]pentan-3-ol?
The IUPAC name of 1-[(3-chloro-2-methylprop-2-enyl)amino]pentan-3-ol (CID 106438119) is 1-[(3-chloro-2-methylprop-2-enyl)amino]pentan-3-ol.
What is the SMILES notation for 1-[(3-chloro-2-methylprop-2-enyl)amino]pentan-3-ol?
The canonical SMILES for 1-[(3-chloro-2-methylprop-2-enyl)amino]pentan-3-ol is CCC(O)CCNCC(C)=CCl.
What is the InChIKey of 1-[(3-chloro-2-methylprop-2-enyl)amino]pentan-3-ol?
The InChIKey is OZFWVDYZQKOIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-3-9(12)4-5-11-7-8(2)6-10/h6,9,11-12H,3-5,7H2,1-2H3.
What are the key properties of 1-[(3-chloro-2-methylprop-2-enyl)amino]pentan-3-ol?
1-[(3-chloro-2-methylprop-2-enyl)amino]pentan-3-ol has a molecular weight of 191.70 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-methylprop-2-enyl)amino]pentan-3-ol is sourced from PubChem (CID 106438119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).