3-chloro-N-(oxan-4-ylmethyl)butan-1-amine

C10H20ClNO — CID 65025015

IUPAC3-chloro-N-(oxan-4-ylmethyl)butan-1-amine
SMILESCC(Cl)CCNCC1CCOCC1
InChIInChI=1S/C10H20ClNO/c1-9(11)2-5-12-8-10-3-6-13-7-4-10/h9-10,12H,2-8H2,1H3
InChIKeyRVRGUBQSUKUEFT-UHFFFAOYSA-N
MW205.73 g/mol
LogP2.02
Rot. Bonds5

About 3-chloro-N-(oxan-4-ylmethyl)butan-1-amine

3-chloro-N-(oxan-4-ylmethyl)butan-1-amine (PubChem CID 65025015) has the molecular formula C10H20ClNO and a molecular weight of 205.73 g/mol. Its IUPAC name is 3-chloro-N-(oxan-4-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name3-chloro-N-(oxan-4-ylmethyl)butan-1-amine
PubChem CID65025015
Molecular FormulaC10H20ClNO
Molecular Weight205.73 g/mol
Exact Mass205.12
IUPAC Name3-chloro-N-(oxan-4-ylmethyl)butan-1-amine
SMILESCC(Cl)CCNCC1CCOCC1
InChIInChI=1S/C10H20ClNO/c1-9(11)2-5-12-8-10-3-6-13-7-4-10/h9-10,12H,2-8H2,1H3
InChIKeyRVRGUBQSUKUEFT-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(oxan-4-ylmethyl)butan-1-amine?
The IUPAC name of 3-chloro-N-(oxan-4-ylmethyl)butan-1-amine (CID 65025015) is 3-chloro-N-(oxan-4-ylmethyl)butan-1-amine.
What is the SMILES notation for 3-chloro-N-(oxan-4-ylmethyl)butan-1-amine?
The canonical SMILES for 3-chloro-N-(oxan-4-ylmethyl)butan-1-amine is CC(Cl)CCNCC1CCOCC1.
What is the InChIKey of 3-chloro-N-(oxan-4-ylmethyl)butan-1-amine?
The InChIKey is RVRGUBQSUKUEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNO/c1-9(11)2-5-12-8-10-3-6-13-7-4-10/h9-10,12H,2-8H2,1H3.
What are the key properties of 3-chloro-N-(oxan-4-ylmethyl)butan-1-amine?
3-chloro-N-(oxan-4-ylmethyl)butan-1-amine has a molecular weight of 205.73 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(oxan-4-ylmethyl)butan-1-amine is sourced from PubChem (CID 65025015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).