N-(2-chloroethyl)-N-[2-(2-methylpropoxy)ethyl]pentan-3-amine

C13H28ClNO — CID 106457638

IUPACN-(2-chloroethyl)-N-[2-(2-methylpropoxy)ethyl]pentan-3-amine
SMILESCCC(CC)N(CCCl)CCOCC(C)C
InChIInChI=1S/C13H28ClNO/c1-5-13(6-2)15(8-7-14)9-10-16-11-12(3)4/h12-13H,5-11H2,1-4H3
InChIKeyQRDNRMQNOZZZJA-UHFFFAOYSA-N
MW249.83 g/mol
LogP3.39
Rot. Bonds10

About N-(2-chloroethyl)-N-[2-(2-methylpropoxy)ethyl]pentan-3-amine

N-(2-chloroethyl)-N-[2-(2-methylpropoxy)ethyl]pentan-3-amine (PubChem CID 106457638) has the molecular formula C13H28ClNO and a molecular weight of 249.83 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[2-(2-methylpropoxy)ethyl]pentan-3-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[2-(2-methylpropoxy)ethyl]pentan-3-amine
PubChem CID106457638
Molecular FormulaC13H28ClNO
Molecular Weight249.83 g/mol
Exact Mass249.19
IUPAC NameN-(2-chloroethyl)-N-[2-(2-methylpropoxy)ethyl]pentan-3-amine
SMILESCCC(CC)N(CCCl)CCOCC(C)C
InChIInChI=1S/C13H28ClNO/c1-5-13(6-2)15(8-7-14)9-10-16-11-12(3)4/h12-13H,5-11H2,1-4H3
InChIKeyQRDNRMQNOZZZJA-UHFFFAOYSA-N
XLogP3.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.83
LogP ≤ 53.39
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

N-(2-chloroethyl)-N-[2-(3-methoxypropoxy)ethyl]pentan-3-amine
CID 103183958
N-(2-chloroethyl)-N-(3-methoxypropyl)pentan-3-amine
CID 63387675
N-(2-chloroethyl)-N-[3-(2-methoxyethoxy)propyl]pentan-3-amine
CID 103413020
N'-[2-(3-methylbutoxy)ethyl]-N'-pentan-3-ylethane-1,2-diamine
CID 63759731
N-(2-chloroethyl)-N-pentan-3-ylheptan-1-amine
CID 55184405
N-(2-chloroethyl)-N-(2-propan-2-ylsulfonylethyl)pentan-3-amine
CID 106730934
N-(2-bromoethyl)-N-[2-(2-methylpropoxy)ethyl]propan-2-amine
CID 106457728
N-(2-bromoethyl)-N-(2-propoxyethyl)pentan-3-amine
CID 106457771
N-(2-chloroethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine
CID 116618087
N-butan-2-yl-N-[2-(2-chloroethoxy)ethyl]butan-1-amine
CID 63665042
2-N,2-dimethyl-2-N-[2-(2-methylpropoxy)ethyl]butane-1,2-diamine
CID 106450923
2-methyl-1-[3-(2-methylpropoxy)propoxy]propane
CID 22020669

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[2-(2-methylpropoxy)ethyl]pentan-3-amine?
The IUPAC name of N-(2-chloroethyl)-N-[2-(2-methylpropoxy)ethyl]pentan-3-amine (CID 106457638) is N-(2-chloroethyl)-N-[2-(2-methylpropoxy)ethyl]pentan-3-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[2-(2-methylpropoxy)ethyl]pentan-3-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[2-(2-methylpropoxy)ethyl]pentan-3-amine is CCC(CC)N(CCCl)CCOCC(C)C.
What is the InChIKey of N-(2-chloroethyl)-N-[2-(2-methylpropoxy)ethyl]pentan-3-amine?
The InChIKey is QRDNRMQNOZZZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28ClNO/c1-5-13(6-2)15(8-7-14)9-10-16-11-12(3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of N-(2-chloroethyl)-N-[2-(2-methylpropoxy)ethyl]pentan-3-amine?
N-(2-chloroethyl)-N-[2-(2-methylpropoxy)ethyl]pentan-3-amine has a molecular weight of 249.83 g/mol, XLogP of 3.39, 10 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-(2-methylpropoxy)ethyl]pentan-3-amine is sourced from PubChem (CID 106457638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).