N-butyl-4-(chloromethyl)oxan-4-amine

C10H20ClNO — CID 106299722

IUPACN-butyl-4-(chloromethyl)oxan-4-amine
SMILESCCCCNC1(CCl)CCOCC1
InChIInChI=1S/C10H20ClNO/c1-2-3-6-12-10(9-11)4-7-13-8-5-10/h12H,2-9H2,1H3
InChIKeyXHNNTOIXLDWGCF-UHFFFAOYSA-N
MW205.73 g/mol
LogP2.16
Rot. Bonds5

About N-butyl-4-(chloromethyl)oxan-4-amine

N-butyl-4-(chloromethyl)oxan-4-amine (PubChem CID 106299722) has the molecular formula C10H20ClNO and a molecular weight of 205.73 g/mol. Its IUPAC name is N-butyl-4-(chloromethyl)oxan-4-amine.

Molecular Properties

Compound NameN-butyl-4-(chloromethyl)oxan-4-amine
PubChem CID106299722
Molecular FormulaC10H20ClNO
Molecular Weight205.73 g/mol
Exact Mass205.12
IUPAC NameN-butyl-4-(chloromethyl)oxan-4-amine
SMILESCCCCNC1(CCl)CCOCC1
InChIInChI=1S/C10H20ClNO/c1-2-3-6-12-10(9-11)4-7-13-8-5-10/h12H,2-9H2,1H3
InChIKeyXHNNTOIXLDWGCF-UHFFFAOYSA-N
XLogP2.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.73
LogP ≤ 52.16
H-Bond Donors ≤ 51
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

4-(chloromethyl)-N-(2,2,2-trifluoroethyl)oxan-4-amine
CID 106299739
4-(chloromethyl)-N-(3-fluoropropyl)oxan-4-amine
CID 106299759
4-(chloromethyl)-N-(3,3,3-trifluoropropyl)oxan-4-amine
CID 106299764
4-(chloromethyl)-N-(2,2-difluoroethyl)oxan-4-amine
CID 106299797
4-(chloromethyl)-N-(4,4,4-trifluorobutyl)oxan-4-amine
CID 106299904
4-(chloromethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]oxan-4-amine
CID 106299988
4-(chloromethyl)-N-(2-fluoroethyl)oxan-4-amine
CID 106300011
2-chloro-N-(oxan-4-ylmethyl)propan-1-amine
CID 65023827
2-chloro-3-methoxy-N-(oxan-4-ylmethyl)propan-1-amine
CID 65023873
3-chloro-N-(oxan-4-ylmethyl)butan-1-amine
CID 65025015
1-chloro-2-methyl-N-(oxan-4-ylmethyl)butan-2-amine
CID 65025269
1-chloro-4-methyl-N-(oxan-4-ylmethyl)pentan-2-amine
CID 65025433

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(chloromethyl)oxan-4-amine?
The IUPAC name of N-butyl-4-(chloromethyl)oxan-4-amine (CID 106299722) is N-butyl-4-(chloromethyl)oxan-4-amine.
What is the SMILES notation for N-butyl-4-(chloromethyl)oxan-4-amine?
The canonical SMILES for N-butyl-4-(chloromethyl)oxan-4-amine is CCCCNC1(CCl)CCOCC1.
What is the InChIKey of N-butyl-4-(chloromethyl)oxan-4-amine?
The InChIKey is XHNNTOIXLDWGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNO/c1-2-3-6-12-10(9-11)4-7-13-8-5-10/h12H,2-9H2,1H3.
What are the key properties of N-butyl-4-(chloromethyl)oxan-4-amine?
N-butyl-4-(chloromethyl)oxan-4-amine has a molecular weight of 205.73 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(chloromethyl)oxan-4-amine is sourced from PubChem (CID 106299722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).