N-[[4-chloro-2-(1-ethoxyethenyl)phenyl]methyl]propan-1-amine

C14H20ClNO — CID 165489704

IUPACN-[[4-chloro-2-(1-ethoxyethenyl)phenyl]methyl]propan-1-amine
SMILESC=C(OCC)c1cc(Cl)ccc1CNCCC
InChIInChI=1S/C14H20ClNO/c1-4-8-16-10-12-6-7-13(15)9-14(12)11(3)17-5-2/h6-7,9,16H,3-5,8,10H2,1-2H3
InChIKeyKTRTVAJUBNSSSJ-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.85
Rot. Bonds7

About N-[[4-chloro-2-(1-ethoxyethenyl)phenyl]methyl]propan-1-amine

N-[[4-chloro-2-(1-ethoxyethenyl)phenyl]methyl]propan-1-amine (PubChem CID 165489704) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is N-[[4-chloro-2-(1-ethoxyethenyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-(1-ethoxyethenyl)phenyl]methyl]propan-1-amine
PubChem CID165489704
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC NameN-[[4-chloro-2-(1-ethoxyethenyl)phenyl]methyl]propan-1-amine
SMILESC=C(OCC)c1cc(Cl)ccc1CNCCC
InChIInChI=1S/C14H20ClNO/c1-4-8-16-10-12-6-7-13(15)9-14(12)11(3)17-5-2/h6-7,9,16H,3-5,8,10H2,1-2H3
InChIKeyKTRTVAJUBNSSSJ-UHFFFAOYSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-chlorophenoxy)-2-methylphenyl]methyl]propan-1-amine
CID 63552365
N-[[4-chloro-2-(3-chloro-4-methylphenyl)phenyl]methyl]propan-1-amine
CID 115504137
ethyl 3-[[4-chloro-2-(1-propoxyethenyl)phenyl]methylamino]-1H-pyrrole-2-carboxylate
CID 170959676
N-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine
CID 106659194
N-[(4-chloro-2-propan-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 114864462
N-[[2-(1-ethoxyethenyl)-4-methylphenyl]methyl]propan-2-amine
CID 165489708
ethyl 2-[(2,4-dichlorophenyl)methylamino]acetate
CID 60680818
N-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 82803406
N'-[5-chloro-2-(propylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 114851389
N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine
CID 29224432
N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 114857168
N-[[5-chloro-2-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine
CID 66159702

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(1-ethoxyethenyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-chloro-2-(1-ethoxyethenyl)phenyl]methyl]propan-1-amine (CID 165489704) is N-[[4-chloro-2-(1-ethoxyethenyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-chloro-2-(1-ethoxyethenyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-chloro-2-(1-ethoxyethenyl)phenyl]methyl]propan-1-amine is C=C(OCC)c1cc(Cl)ccc1CNCCC.
What is the InChIKey of N-[[4-chloro-2-(1-ethoxyethenyl)phenyl]methyl]propan-1-amine?
The InChIKey is KTRTVAJUBNSSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-4-8-16-10-12-6-7-13(15)9-14(12)11(3)17-5-2/h6-7,9,16H,3-5,8,10H2,1-2H3.
What are the key properties of N-[[4-chloro-2-(1-ethoxyethenyl)phenyl]methyl]propan-1-amine?
N-[[4-chloro-2-(1-ethoxyethenyl)phenyl]methyl]propan-1-amine has a molecular weight of 253.77 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(1-ethoxyethenyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 165489704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).