N-[(6-chloro-2H-chromen-3-yl)methyl]propan-1-amine

C13H16ClNO — CID 115605423

IUPACN-[(6-chloro-2H-chromen-3-yl)methyl]propan-1-amine
SMILESCCCNCC1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C13H16ClNO/c1-2-5-15-8-10-6-11-7-12(14)3-4-13(11)16-9-10/h3-4,6-7,15H,2,5,8-9H2,1H3
InChIKeyDMHZTUMCJUZKBO-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.12
Rot. Bonds4

About N-[(6-chloro-2H-chromen-3-yl)methyl]propan-1-amine

N-[(6-chloro-2H-chromen-3-yl)methyl]propan-1-amine (PubChem CID 115605423) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is N-[(6-chloro-2H-chromen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(6-chloro-2H-chromen-3-yl)methyl]propan-1-amine
PubChem CID115605423
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC NameN-[(6-chloro-2H-chromen-3-yl)methyl]propan-1-amine
SMILESCCCNCC1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C13H16ClNO/c1-2-5-15-8-10-6-11-7-12(14)3-4-13(11)16-9-10/h3-4,6-7,15H,2,5,8-9H2,1H3
InChIKeyDMHZTUMCJUZKBO-UHFFFAOYSA-N
XLogP3.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-chloro-2H-chromen-3-yl)methyl]ethanamine
CID 115615997
1-(6-chloro-2H-chromen-3-yl)-N-methylmethanamine;hydrochloride
CID 115616011
[2-[[(6-chloro-2H-chromen-3-yl)methylamino]methyl]phenyl]methanol
CID 110922653
1-[[(6-chloro-2H-chromen-3-yl)methylamino]methyl]cyclopentan-1-ol
CID 111114453
2-[(6-chloro-2H-chromen-3-yl)methylamino]cyclohexan-1-ol
CID 111421748
N-[(6-bromo-2H-chromen-3-yl)methyl]-2-ethoxyethanamine
CID 119108103
1-[(6-chloro-2H-chromen-3-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 111457728
3-[(6-chloro-2H-chromen-3-yl)methylamino]-4-methoxy-3-methylbutan-1-ol
CID 111824912
N-[(6,8-dichloro-2H-chromen-3-yl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 119108285
2-(2H-chromen-3-ylmethylamino)ethanol
CID 115630406
4-[(6-bromo-2H-chromen-3-yl)methylamino]-N,N-diethylbutanamide
CID 119108054
N-[(6-bromo-2H-chromen-3-yl)methyl]-3-propan-2-yloxypropan-1-amine
CID 119107757

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-2H-chromen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(6-chloro-2H-chromen-3-yl)methyl]propan-1-amine (CID 115605423) is N-[(6-chloro-2H-chromen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(6-chloro-2H-chromen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(6-chloro-2H-chromen-3-yl)methyl]propan-1-amine is CCCNCC1=Cc2cc(Cl)ccc2OC1.
What is the InChIKey of N-[(6-chloro-2H-chromen-3-yl)methyl]propan-1-amine?
The InChIKey is DMHZTUMCJUZKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-2-5-15-8-10-6-11-7-12(14)3-4-13(11)16-9-10/h3-4,6-7,15H,2,5,8-9H2,1H3.
What are the key properties of N-[(6-chloro-2H-chromen-3-yl)methyl]propan-1-amine?
N-[(6-chloro-2H-chromen-3-yl)methyl]propan-1-amine has a molecular weight of 237.73 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-2H-chromen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 115605423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).