4-methyl-N-[4-(oxan-4-ylidene)butyl]hexan-2-amine

C16H31NO — CID 123759937

IUPAC4-methyl-N-[4-(oxan-4-ylidene)butyl]hexan-2-amine
SMILESCCC(C)CC(C)NCCCC=C1CCOCC1
InChIInChI=1S/C16H31NO/c1-4-14(2)13-15(3)17-10-6-5-7-16-8-11-18-12-9-16/h7,14-15,17H,4-6,8-13H2,1-3H3
InChIKeyOTIIWMZAKHRLAW-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.92
Rot. Bonds8

About 4-methyl-N-[4-(oxan-4-ylidene)butyl]hexan-2-amine

4-methyl-N-[4-(oxan-4-ylidene)butyl]hexan-2-amine (PubChem CID 123759937) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 4-methyl-N-[4-(oxan-4-ylidene)butyl]hexan-2-amine.

Molecular Properties

Compound Name4-methyl-N-[4-(oxan-4-ylidene)butyl]hexan-2-amine
PubChem CID123759937
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name4-methyl-N-[4-(oxan-4-ylidene)butyl]hexan-2-amine
SMILESCCC(C)CC(C)NCCCC=C1CCOCC1
InChIInChI=1S/C16H31NO/c1-4-14(2)13-15(3)17-10-6-5-7-16-8-11-18-12-9-16/h7,14-15,17H,4-6,8-13H2,1-3H3
InChIKeyOTIIWMZAKHRLAW-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,4R)-4-propan-2-ylcyclopent-2-en-1-yl]oxan-4-amine
CID 71069597
(2R)-2-[(Z)-3-amino-2-methylprop-1-enyl]-N-[(3S)-3-ethyl-6-(2-methylbutoxy)hexyl]cyclopropan-1-amine
CID 126694074
3-methyl-N-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propyl]butan-1-amine
CID 143543991
4-Methyl-4-(2,3,6,7-tetrahydrooxepin-4-yl)piperidine
CID 143979494
4-Propan-2-yl-8-oxa-1-azaspiro[4.5]dec-3-ene
CID 154952980
7-Methylidene-5-(oxan-4-yl)-1,2,3,6-tetrahydroazepine
CID 164873417
5-(Oxan-4-yl)-1,2,3,4,7,8-hexahydroazocine
CID 173708062
chromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;4-methyloxane
CID 177146483
chromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;3-methyloxane
CID 177146506
ethane;N-(4-methylcyclohex-3-en-1-yl)oxan-4-amine
CID 177317206
(2S)-6-methyl-N-[3-[(3R)-oxolan-3-yl]propyl]hept-5-en-2-amine
CID 29259175
(2R)-6-methyl-N-[3-[(3R)-oxolan-3-yl]propyl]hept-5-en-2-amine
CID 29259177

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(oxan-4-ylidene)butyl]hexan-2-amine?
The IUPAC name of 4-methyl-N-[4-(oxan-4-ylidene)butyl]hexan-2-amine (CID 123759937) is 4-methyl-N-[4-(oxan-4-ylidene)butyl]hexan-2-amine.
What is the SMILES notation for 4-methyl-N-[4-(oxan-4-ylidene)butyl]hexan-2-amine?
The canonical SMILES for 4-methyl-N-[4-(oxan-4-ylidene)butyl]hexan-2-amine is CCC(C)CC(C)NCCCC=C1CCOCC1.
What is the InChIKey of 4-methyl-N-[4-(oxan-4-ylidene)butyl]hexan-2-amine?
The InChIKey is OTIIWMZAKHRLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-4-14(2)13-15(3)17-10-6-5-7-16-8-11-18-12-9-16/h7,14-15,17H,4-6,8-13H2,1-3H3.
What are the key properties of 4-methyl-N-[4-(oxan-4-ylidene)butyl]hexan-2-amine?
4-methyl-N-[4-(oxan-4-ylidene)butyl]hexan-2-amine has a molecular weight of 253.43 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(oxan-4-ylidene)butyl]hexan-2-amine is sourced from PubChem (CID 123759937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).