N-[1-(2-chloro-4-pyridinyl)ethyl]-3-(1-phenylethoxy)propan-1-amine

C18H23ClN2O — CID 91644746

IUPACN-[1-(2-chloro-4-pyridinyl)ethyl]-3-(1-phenylethoxy)propan-1-amine
SMILESCC(NCCCOC(C)c1ccccc1)c1ccnc(Cl)c1
InChIInChI=1S/C18H23ClN2O/c1-14(17-9-11-21-18(19)13-17)20-10-6-12-22-15(2)16-7-4-3-5-8-16/h3-5,7-9,11,13-15,20H,6,10,12H2,1-2H3
InChIKeyOPXQPEKJCVWJNK-UHFFFAOYSA-N
MW318.85 g/mol
LogP4.55
Rot. Bonds8

About N-[1-(2-chloro-4-pyridinyl)ethyl]-3-(1-phenylethoxy)propan-1-amine

N-[1-(2-chloro-4-pyridinyl)ethyl]-3-(1-phenylethoxy)propan-1-amine (PubChem CID 91644746) has the molecular formula C18H23ClN2O and a molecular weight of 318.85 g/mol. Its IUPAC name is N-[1-(2-chloro-4-pyridinyl)ethyl]-3-(1-phenylethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-4-pyridinyl)ethyl]-3-(1-phenylethoxy)propan-1-amine
PubChem CID91644746
Molecular FormulaC18H23ClN2O
Molecular Weight318.85 g/mol
Exact Mass318.15
IUPAC NameN-[1-(2-chloro-4-pyridinyl)ethyl]-3-(1-phenylethoxy)propan-1-amine
SMILESCC(NCCCOC(C)c1ccccc1)c1ccnc(Cl)c1
InChIInChI=1S/C18H23ClN2O/c1-14(17-9-11-21-18(19)13-17)20-10-6-12-22-15(2)16-7-4-3-5-8-16/h3-5,7-9,11,13-15,20H,6,10,12H2,1-2H3
InChIKeyOPXQPEKJCVWJNK-UHFFFAOYSA-N
XLogP4.55
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-chloro-4-pyridinyl)ethyl]pentan-1-amine
CID 115705766
N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine
CID 43105122
3-phenoxy-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
CID 81409698
N-[(1R)-1-(3-methylphenyl)ethyl]-3-phenoxypropan-1-amine
CID 81361126
3-benzhydryloxy-N-propan-2-ylpropan-1-amine
CID 163865412
N,N'-bis[(1R)-1-phenylethyl]propane-1,3-diamine
CID 12964090
3-[1-(3-propan-2-yloxypropylamino)ethyl]phenol
CID 43207421
N-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine
CID 63476953
3-(4-methoxyphenoxy)-N-[(1R)-1-phenylethyl]propan-1-amine
CID 2183586
N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine
CID 101387383
3-[1-(2-chloro-4-pyridinyl)ethylamino]-2,2-dimethylpropan-1-ol
CID 115894976
1-(2-chloro-4-pyridinyl)-N-[(3-methyloxetan-3-yl)methyl]ethanamine
CID 115719757

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-pyridinyl)ethyl]-3-(1-phenylethoxy)propan-1-amine?
The IUPAC name of N-[1-(2-chloro-4-pyridinyl)ethyl]-3-(1-phenylethoxy)propan-1-amine (CID 91644746) is N-[1-(2-chloro-4-pyridinyl)ethyl]-3-(1-phenylethoxy)propan-1-amine.
What is the SMILES notation for N-[1-(2-chloro-4-pyridinyl)ethyl]-3-(1-phenylethoxy)propan-1-amine?
The canonical SMILES for N-[1-(2-chloro-4-pyridinyl)ethyl]-3-(1-phenylethoxy)propan-1-amine is CC(NCCCOC(C)c1ccccc1)c1ccnc(Cl)c1.
What is the InChIKey of N-[1-(2-chloro-4-pyridinyl)ethyl]-3-(1-phenylethoxy)propan-1-amine?
The InChIKey is OPXQPEKJCVWJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O/c1-14(17-9-11-21-18(19)13-17)20-10-6-12-22-15(2)16-7-4-3-5-8-16/h3-5,7-9,11,13-15,20H,6,10,12H2,1-2H3.
What are the key properties of N-[1-(2-chloro-4-pyridinyl)ethyl]-3-(1-phenylethoxy)propan-1-amine?
N-[1-(2-chloro-4-pyridinyl)ethyl]-3-(1-phenylethoxy)propan-1-amine has a molecular weight of 318.85 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-pyridinyl)ethyl]-3-(1-phenylethoxy)propan-1-amine is sourced from PubChem (CID 91644746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).