N-(2-chloroethyl)-N-(2-phenoxyethyl)butan-1-amine

C14H22ClNO — CID 63388991

IUPACN-(2-chloroethyl)-N-(2-phenoxyethyl)butan-1-amine
SMILESCCCCN(CCCl)CCOc1ccccc1
InChIInChI=1S/C14H22ClNO/c1-2-3-10-16(11-9-15)12-13-17-14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3
InChIKeyKGPOXFBMTPIATM-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.41
Rot. Bonds9

About N-(2-chloroethyl)-N-(2-phenoxyethyl)butan-1-amine

N-(2-chloroethyl)-N-(2-phenoxyethyl)butan-1-amine (PubChem CID 63388991) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2-phenoxyethyl)butan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2-phenoxyethyl)butan-1-amine
PubChem CID63388991
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC NameN-(2-chloroethyl)-N-(2-phenoxyethyl)butan-1-amine
SMILESCCCCN(CCCl)CCOc1ccccc1
InChIInChI=1S/C14H22ClNO/c1-2-3-10-16(11-9-15)12-13-17-14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3
InChIKeyKGPOXFBMTPIATM-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-(2-methoxyethyl)-3-phenoxypropan-1-amine
CID 113468128
N-[2-(3-bromophenoxy)ethyl]-N-butylbutan-1-amine
CID 55026914
N-(2-chloroethyl)-3-phenoxy-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 107489214
N-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine
CID 19759163
pentoxybenzene;undecane
CID 174778179
3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid
CID 82329434
N-(2-chloroethyl)-N-[2-(2-phenylphenoxy)ethyl]propan-1-amine;hydrochloride
CID 24843959
1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene
CID 19980783
3-[butyl-[2-(3-methylphenoxy)ethyl]amino]propanoic acid
CID 82329411
4-butoxy-N,N-bis(2-chloroethyl)aniline;hydrochloride
CID 23620080
N-[2-(4-chlorophenoxy)ethyl]-N-propylpropan-1-amine
CID 5261961
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-hexadecylhexadecan-1-amine
CID 12760487

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2-phenoxyethyl)butan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-(2-phenoxyethyl)butan-1-amine (CID 63388991) is N-(2-chloroethyl)-N-(2-phenoxyethyl)butan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-(2-phenoxyethyl)butan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-(2-phenoxyethyl)butan-1-amine is CCCCN(CCCl)CCOc1ccccc1.
What is the InChIKey of N-(2-chloroethyl)-N-(2-phenoxyethyl)butan-1-amine?
The InChIKey is KGPOXFBMTPIATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-2-3-10-16(11-9-15)12-13-17-14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-(2-phenoxyethyl)butan-1-amine?
N-(2-chloroethyl)-N-(2-phenoxyethyl)butan-1-amine has a molecular weight of 255.79 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2-phenoxyethyl)butan-1-amine is sourced from PubChem (CID 63388991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).