2-[[[(1S)-1-methoxy-4-methylpentyl]amino]methyl]-4-methylpentan-1-ol

C14H31NO2 — CID 163633376

IUPAC2-[[[(1S)-1-methoxy-4-methylpentyl]amino]methyl]-4-methylpentan-1-ol
SMILESCO[C@@H](CCC(C)C)NCC(CO)CC(C)C
InChIInChI=1S/C14H31NO2/c1-11(2)6-7-14(17-5)15-9-13(10-16)8-12(3)4/h11-16H,6-10H2,1-5H3/t13?,14-/m0/s1
InChIKeyHXZYWGZAMINNDA-KZUDCZAMSA-N
MW245.41 g/mol
LogP2.64
Rot. Bonds10

About 2-[[[(1S)-1-methoxy-4-methylpentyl]amino]methyl]-4-methylpentan-1-ol

2-[[[(1S)-1-methoxy-4-methylpentyl]amino]methyl]-4-methylpentan-1-ol (PubChem CID 163633376) has the molecular formula C14H31NO2 and a molecular weight of 245.41 g/mol. Its IUPAC name is 2-[[[(1S)-1-methoxy-4-methylpentyl]amino]methyl]-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-[[[(1S)-1-methoxy-4-methylpentyl]amino]methyl]-4-methylpentan-1-ol
PubChem CID163633376
Molecular FormulaC14H31NO2
Molecular Weight245.41 g/mol
Exact Mass245.24
IUPAC Name2-[[[(1S)-1-methoxy-4-methylpentyl]amino]methyl]-4-methylpentan-1-ol
SMILESCO[C@@H](CCC(C)C)NCC(CO)CC(C)C
InChIInChI=1S/C14H31NO2/c1-11(2)6-7-14(17-5)15-9-13(10-16)8-12(3)4/h11-16H,6-10H2,1-5H3/t13?,14-/m0/s1
InChIKeyHXZYWGZAMINNDA-KZUDCZAMSA-N
XLogP2.64
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-5-[3-(2,2,2-trifluoroethoxy)propylamino]pentan-1-ol
CID 106160335
5-[(3-Methylbutyl)amino]pentan-1-ol
CID 245055
1-[(1-Hydroxy-2-methylpropyl)amino]-2-methylbutan-1-ol
CID 19910042
5-[(5-Hydroxy-2-methylpentyl)amino]-4-methylpentan-1-ol
CID 20028644
N-ethylethanamine;2-methylpentane-1,5-diol
CID 21266709
2-Ethyl-1-(propylamino)propane-1,3-diol
CID 21452282
1-(Pentylamino)pentan-1-ol
CID 21516253
2-(Methylaminomethyl)pentan-1-ol
CID 22946837
ethyl N-[2-(hydroxymethyl)-4-methylpentyl]carbamate
CID 54062822
2-Methyl-3-(pentylamino)propan-1-ol
CID 54274181
3-(3-Methylpentylamino)propan-1-ol
CID 57044110
1-(3-Hydroxypropylamino)pentan-1-ol
CID 57154517

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-methoxy-4-methylpentyl]amino]methyl]-4-methylpentan-1-ol?
The IUPAC name of 2-[[[(1S)-1-methoxy-4-methylpentyl]amino]methyl]-4-methylpentan-1-ol (CID 163633376) is 2-[[[(1S)-1-methoxy-4-methylpentyl]amino]methyl]-4-methylpentan-1-ol.
What is the SMILES notation for 2-[[[(1S)-1-methoxy-4-methylpentyl]amino]methyl]-4-methylpentan-1-ol?
The canonical SMILES for 2-[[[(1S)-1-methoxy-4-methylpentyl]amino]methyl]-4-methylpentan-1-ol is CO[C@@H](CCC(C)C)NCC(CO)CC(C)C.
What is the InChIKey of 2-[[[(1S)-1-methoxy-4-methylpentyl]amino]methyl]-4-methylpentan-1-ol?
The InChIKey is HXZYWGZAMINNDA-KZUDCZAMSA-N. The full InChI is InChI=1S/C14H31NO2/c1-11(2)6-7-14(17-5)15-9-13(10-16)8-12(3)4/h11-16H,6-10H2,1-5H3/t13?,14-/m0/s1.
What are the key properties of 2-[[[(1S)-1-methoxy-4-methylpentyl]amino]methyl]-4-methylpentan-1-ol?
2-[[[(1S)-1-methoxy-4-methylpentyl]amino]methyl]-4-methylpentan-1-ol has a molecular weight of 245.41 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-1-methoxy-4-methylpentyl]amino]methyl]-4-methylpentan-1-ol is sourced from PubChem (CID 163633376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).