N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]prop-2-yn-1-amine

C14H18ClNO2 — CID 94074189

IUPACN-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1cc(Cl)cc(OC)c1OCCC
InChIInChI=1S/C14H18ClNO2/c1-4-6-16-10-11-8-12(15)9-13(17-3)14(11)18-7-5-2/h1,8-9,16H,5-7,10H2,2-3H3
InChIKeyOUOBZKMFPKNDMT-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.86
Rot. Bonds7

About N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]prop-2-yn-1-amine

N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]prop-2-yn-1-amine (PubChem CID 94074189) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]prop-2-yn-1-amine
PubChem CID94074189
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC NameN-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1cc(Cl)cc(OC)c1OCCC
InChIInChI=1S/C14H18ClNO2/c1-4-6-16-10-11-8-12(15)9-13(17-3)14(11)18-7-5-2/h1,8-9,16H,5-7,10H2,2-3H3
InChIKeyOUOBZKMFPKNDMT-UHFFFAOYSA-N
XLogP2.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-chloro-3-methoxy-2-(2-propoxyethoxy)phenyl]methyl]ethanamine
CID 106450715
6-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]hexan-1-ol
CID 107702870
2-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]-N,N-dimethylethanamine
CID 104664745
N-[(5-chloro-3-methoxy-2-pent-4-ynoxyphenyl)methyl]-2-methylpropan-2-amine
CID 104665073
N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine
CID 114471773
4-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]butan-2-ol
CID 104664581
N-[[5-chloro-3-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]ethanamine
CID 103032941
1-(5-chloro-3-methoxy-2-propoxyphenyl)propan-2-amine
CID 104666968
(2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol
CID 104665943
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine
CID 17157729
(2S)-N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 51988416
5-chloro-3-methoxy-2-propoxybenzenethiol
CID 91874262

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]prop-2-yn-1-amine?
The IUPAC name of N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]prop-2-yn-1-amine (CID 94074189) is N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]prop-2-yn-1-amine is C#CCNCc1cc(Cl)cc(OC)c1OCCC.
What is the InChIKey of N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]prop-2-yn-1-amine?
The InChIKey is OUOBZKMFPKNDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-4-6-16-10-11-8-12(15)9-13(17-3)14(11)18-7-5-2/h1,8-9,16H,5-7,10H2,2-3H3.
What are the key properties of N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]prop-2-yn-1-amine?
N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]prop-2-yn-1-amine has a molecular weight of 267.76 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 94074189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).