N-butan-2-yl-N-[2-(2-chloroethoxy)ethyl]butan-1-amine

C12H26ClNO — CID 63665042

IUPACN-butan-2-yl-N-[2-(2-chloroethoxy)ethyl]butan-1-amine
SMILESCCCCN(CCOCCCl)C(C)CC
InChIInChI=1S/C12H26ClNO/c1-4-6-8-14(12(3)5-2)9-11-15-10-7-13/h12H,4-11H2,1-3H3
InChIKeyINRMXIBKHIGJPE-UHFFFAOYSA-N
MW235.80 g/mol
LogP3.14
Rot. Bonds10

About N-butan-2-yl-N-[2-(2-chloroethoxy)ethyl]butan-1-amine

N-butan-2-yl-N-[2-(2-chloroethoxy)ethyl]butan-1-amine (PubChem CID 63665042) has the molecular formula C12H26ClNO and a molecular weight of 235.80 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-(2-chloroethoxy)ethyl]butan-1-amine.

Molecular Properties

Compound NameN-butan-2-yl-N-[2-(2-chloroethoxy)ethyl]butan-1-amine
PubChem CID63665042
Molecular FormulaC12H26ClNO
Molecular Weight235.80 g/mol
Exact Mass235.17
IUPAC NameN-butan-2-yl-N-[2-(2-chloroethoxy)ethyl]butan-1-amine
SMILESCCCCN(CCOCCCl)C(C)CC
InChIInChI=1S/C12H26ClNO/c1-4-6-8-14(12(3)5-2)9-11-15-10-7-13/h12H,4-11H2,1-3H3
InChIKeyINRMXIBKHIGJPE-UHFFFAOYSA-N
XLogP3.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.80
LogP ≤ 53.14
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-(2-chloroethoxy)ethyl]-2-ethyl-N-propan-2-ylhexan-1-amine
CID 114276306
N-[2-(2-chloroethoxy)ethyl]-N-methylbutan-1-amine
CID 63666271
N-[2-(2-chloroethoxy)ethyl]-N-methylbutan-2-amine
CID 63666470
N-[2-(2-chloroethoxy)ethyl]-N-ethylbutan-1-amine
CID 63666275
N,N-dipropylbutan-2-amine
CID 524229
N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine
CID 63389719
1-(2-chloroethoxy)octane
CID 20788542
N'-butan-2-yl-N'-butyl-2-ethoxybutane-1,4-diamine
CID 63070467
N'-butan-2-yl-N'-butyl-N-(1-methoxypropan-2-yl)ethane-1,2-diamine
CID 62557619
N'-butan-2-yl-N'-butyl-N-propylbutane-1,4-diamine
CID 55069340
(2S)-N,N-dibutylhexan-2-amine
CID 124633708
N-(2-chloroethyl)-N-[2-(3-methoxypropoxy)ethyl]pentan-3-amine
CID 103183958

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-(2-chloroethoxy)ethyl]butan-1-amine?
The IUPAC name of N-butan-2-yl-N-[2-(2-chloroethoxy)ethyl]butan-1-amine (CID 63665042) is N-butan-2-yl-N-[2-(2-chloroethoxy)ethyl]butan-1-amine.
What is the SMILES notation for N-butan-2-yl-N-[2-(2-chloroethoxy)ethyl]butan-1-amine?
The canonical SMILES for N-butan-2-yl-N-[2-(2-chloroethoxy)ethyl]butan-1-amine is CCCCN(CCOCCCl)C(C)CC.
What is the InChIKey of N-butan-2-yl-N-[2-(2-chloroethoxy)ethyl]butan-1-amine?
The InChIKey is INRMXIBKHIGJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26ClNO/c1-4-6-8-14(12(3)5-2)9-11-15-10-7-13/h12H,4-11H2,1-3H3.
What are the key properties of N-butan-2-yl-N-[2-(2-chloroethoxy)ethyl]butan-1-amine?
N-butan-2-yl-N-[2-(2-chloroethoxy)ethyl]butan-1-amine has a molecular weight of 235.80 g/mol, XLogP of 3.14, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[2-(2-chloroethoxy)ethyl]butan-1-amine is sourced from PubChem (CID 63665042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).