3-(chloromethyl)-N-[(3-methoxyphenyl)methyl]pentan-3-amine

C14H22ClNO — CID 65030147

IUPAC3-(chloromethyl)-N-[(3-methoxyphenyl)methyl]pentan-3-amine
SMILESCCC(CC)(CCl)NCc1cccc(OC)c1
InChIInChI=1S/C14H22ClNO/c1-4-14(5-2,11-15)16-10-12-7-6-8-13(9-12)17-3/h6-9,16H,4-5,10-11H2,1-3H3
InChIKeyRJWNNVLQHBTGIV-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.58
Rot. Bonds7

About 3-(chloromethyl)-N-[(3-methoxyphenyl)methyl]pentan-3-amine

3-(chloromethyl)-N-[(3-methoxyphenyl)methyl]pentan-3-amine (PubChem CID 65030147) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is 3-(chloromethyl)-N-[(3-methoxyphenyl)methyl]pentan-3-amine.

Molecular Properties

Compound Name3-(chloromethyl)-N-[(3-methoxyphenyl)methyl]pentan-3-amine
PubChem CID65030147
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name3-(chloromethyl)-N-[(3-methoxyphenyl)methyl]pentan-3-amine
SMILESCCC(CC)(CCl)NCc1cccc(OC)c1
InChIInChI=1S/C14H22ClNO/c1-4-14(5-2,11-15)16-10-12-7-6-8-13(9-12)17-3/h6-9,16H,4-5,10-11H2,1-3H3
InChIKeyRJWNNVLQHBTGIV-UHFFFAOYSA-N
XLogP3.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.58
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

3-ethyl-N-[(3-methoxyphenyl)methyl]pentan-3-amine
CID 65039406
1-chloro-N-[(3-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 65026569
1-chloro-2-(chloromethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-2-amine
CID 107867108
ethane;1-(3-methoxyphenyl)-N-methylmethanamine
CID 142908093
(2R)-N-[(3-methoxyphenyl)methyl]-2-methylbutan-1-amine
CID 93345240
1-chloro-N-[(3-methoxyphenyl)methyl]propan-2-amine
CID 65025454
2-chloro-N-[(3-methoxyphenyl)methyl]acetamide
CID 4839545
3-(chloromethyl)-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]pentan-3-amine
CID 82895519
1-N-tert-butyl-2-N-[(3-methoxyphenyl)methyl]propane-1,2-diamine
CID 113407506
2-ethyl-N-[(3-methoxyphenyl)methyl]-2-methylsulfanylbutan-1-amine
CID 103702080
1-ethyl-3-methoxybenzene;hydrofluoride
CID 174493623
trans-(1S,2S)-1-N,2-N-bis[(3-methoxyphenyl)methyl]cyclohexane-1,2-diamine
CID 132575811

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-[(3-methoxyphenyl)methyl]pentan-3-amine?
The IUPAC name of 3-(chloromethyl)-N-[(3-methoxyphenyl)methyl]pentan-3-amine (CID 65030147) is 3-(chloromethyl)-N-[(3-methoxyphenyl)methyl]pentan-3-amine.
What is the SMILES notation for 3-(chloromethyl)-N-[(3-methoxyphenyl)methyl]pentan-3-amine?
The canonical SMILES for 3-(chloromethyl)-N-[(3-methoxyphenyl)methyl]pentan-3-amine is CCC(CC)(CCl)NCc1cccc(OC)c1.
What is the InChIKey of 3-(chloromethyl)-N-[(3-methoxyphenyl)methyl]pentan-3-amine?
The InChIKey is RJWNNVLQHBTGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-4-14(5-2,11-15)16-10-12-7-6-8-13(9-12)17-3/h6-9,16H,4-5,10-11H2,1-3H3.
What are the key properties of 3-(chloromethyl)-N-[(3-methoxyphenyl)methyl]pentan-3-amine?
3-(chloromethyl)-N-[(3-methoxyphenyl)methyl]pentan-3-amine has a molecular weight of 255.79 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-[(3-methoxyphenyl)methyl]pentan-3-amine is sourced from PubChem (CID 65030147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).