N-benzyl-N-(2-chloroethyl)-3-ethoxypropan-1-amine

C14H22ClNO — CID 65177773

IUPACN-benzyl-N-(2-chloroethyl)-3-ethoxypropan-1-amine
SMILESCCOCCCN(CCCl)Cc1ccccc1
InChIInChI=1S/C14H22ClNO/c1-2-17-12-6-10-16(11-9-15)13-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3
InChIKeyOUBSAXYBILODDF-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.15
Rot. Bonds9

About N-benzyl-N-(2-chloroethyl)-3-ethoxypropan-1-amine

N-benzyl-N-(2-chloroethyl)-3-ethoxypropan-1-amine (PubChem CID 65177773) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is N-benzyl-N-(2-chloroethyl)-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-benzyl-N-(2-chloroethyl)-3-ethoxypropan-1-amine
PubChem CID65177773
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC NameN-benzyl-N-(2-chloroethyl)-3-ethoxypropan-1-amine
SMILESCCOCCCN(CCCl)Cc1ccccc1
InChIInChI=1S/C14H22ClNO/c1-2-17-12-6-10-16(11-9-15)13-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3
InChIKeyOUBSAXYBILODDF-UHFFFAOYSA-N
XLogP3.15
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 155672895
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CID 5928
N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride
CID 54598955
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
CID 2777881
3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82327569
N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride
CID 138396514
N-benzyl-3-bromo-N-(3-bromopropyl)propan-1-amine
CID 23242798
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424
N-benzyl-N-(2-ethoxyethyl)aniline
CID 57253291
N,N-dibenzyl-3-propan-2-yloxypropan-1-amine
CID 112820656
N-benzyl-N-(2-dodecoxyethyl)-2-methoxyethanamine
CID 57298198

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-chloroethyl)-3-ethoxypropan-1-amine?
The IUPAC name of N-benzyl-N-(2-chloroethyl)-3-ethoxypropan-1-amine (CID 65177773) is N-benzyl-N-(2-chloroethyl)-3-ethoxypropan-1-amine.
What is the SMILES notation for N-benzyl-N-(2-chloroethyl)-3-ethoxypropan-1-amine?
The canonical SMILES for N-benzyl-N-(2-chloroethyl)-3-ethoxypropan-1-amine is CCOCCCN(CCCl)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(2-chloroethyl)-3-ethoxypropan-1-amine?
The InChIKey is OUBSAXYBILODDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-2-17-12-6-10-16(11-9-15)13-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3.
What are the key properties of N-benzyl-N-(2-chloroethyl)-3-ethoxypropan-1-amine?
N-benzyl-N-(2-chloroethyl)-3-ethoxypropan-1-amine has a molecular weight of 255.79 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-chloroethyl)-3-ethoxypropan-1-amine is sourced from PubChem (CID 65177773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).