N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine

C14H21Cl2NO — CID 43105122

IUPACN-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H21Cl2NO/c1-10(2)18-8-4-7-17-11(3)12-5-6-13(15)14(16)9-12/h5-6,9-11,17H,4,7-8H2,1-3H3
InChIKeyMSIPWAJSFDFWQW-UHFFFAOYSA-N
MW290.23 g/mol
LogP4.46
Rot. Bonds7

About N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine

N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 43105122) has the molecular formula C14H21Cl2NO and a molecular weight of 290.23 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine
PubChem CID43105122
Molecular FormulaC14H21Cl2NO
Molecular Weight290.23 g/mol
Exact Mass289.10
IUPAC NameN-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H21Cl2NO/c1-10(2)18-8-4-7-17-11(3)12-5-6-13(15)14(16)9-12/h5-6,9-11,17H,4,7-8H2,1-3H3
InChIKeyMSIPWAJSFDFWQW-UHFFFAOYSA-N
XLogP4.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 54.46
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

3-propan-2-yloxy-N-[1-(4-propan-2-ylphenyl)ethyl]propan-1-amine
CID 43108754
N-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-1-amine
CID 113287377
3-[1-(3-propan-2-yloxypropylamino)ethyl]phenol
CID 43207421
3-propan-2-yloxy-N-[1-(4-propylphenyl)ethyl]propan-1-amine
CID 43102654
4-[1-(3,4-dichlorophenyl)ethylamino]butanamide
CID 60865196
N-[1-(3,4-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 55097372
N-[1-(4-methylsulfonylphenyl)ethyl]-3-propan-2-yloxypropan-1-amine
CID 43207436
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-propan-2-yloxypropan-1-amine
CID 43771401
3-propan-2-yloxy-N-(1-thiophen-3-ylethyl)propan-1-amine
CID 62089262
N-[1-(3,4-dichlorophenyl)ethyl]-2,2-diethoxyethanamine
CID 79548546
N-[1-(5-chlorothiophen-3-yl)ethyl]-4-propan-2-yloxybutan-1-amine
CID 102976967
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine
CID 43207354

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine (CID 43105122) is N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine is CC(C)OCCCNC(C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is MSIPWAJSFDFWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2NO/c1-10(2)18-8-4-7-17-11(3)12-5-6-13(15)14(16)9-12/h5-6,9-11,17H,4,7-8H2,1-3H3.
What are the key properties of N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine?
N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 290.23 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 43105122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).