N-[1-(azepan-2-yl)propan-2-yl]-4-methoxybutan-1-amine

C14H30N2O — CID 79560965

IUPACN-[1-(azepan-2-yl)propan-2-yl]-4-methoxybutan-1-amine
SMILESCOCCCCNC(C)CC1CCCCCN1
InChIInChI=1S/C14H30N2O/c1-13(15-9-6-7-11-17-2)12-14-8-4-3-5-10-16-14/h13-16H,3-12H2,1-2H3
InChIKeySIJOKKXHBTZBHP-UHFFFAOYSA-N
MW242.41 g/mol
LogP2.31
Rot. Bonds8

About N-[1-(azepan-2-yl)propan-2-yl]-4-methoxybutan-1-amine

N-[1-(azepan-2-yl)propan-2-yl]-4-methoxybutan-1-amine (PubChem CID 79560965) has the molecular formula C14H30N2O and a molecular weight of 242.41 g/mol. Its IUPAC name is N-[1-(azepan-2-yl)propan-2-yl]-4-methoxybutan-1-amine.

Molecular Properties

Compound NameN-[1-(azepan-2-yl)propan-2-yl]-4-methoxybutan-1-amine
PubChem CID79560965
Molecular FormulaC14H30N2O
Molecular Weight242.41 g/mol
Exact Mass242.24
IUPAC NameN-[1-(azepan-2-yl)propan-2-yl]-4-methoxybutan-1-amine
SMILESCOCCCCNC(C)CC1CCCCCN1
InChIInChI=1S/C14H30N2O/c1-13(15-9-6-7-11-17-2)12-14-8-4-3-5-10-16-14/h13-16H,3-12H2,1-2H3
InChIKeySIJOKKXHBTZBHP-UHFFFAOYSA-N
XLogP2.31
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-(1-pyrrolidin-2-ylpropan-2-yl)butan-1-amine
CID 79541172
1-(azepan-2-yl)-N-(3-ethenoxypropyl)propan-2-amine
CID 79560276
4-(1-piperidin-2-ylpropan-2-ylamino)butan-1-ol
CID 106840824
5-(1-piperidin-2-ylpropan-2-ylamino)pentan-1-ol
CID 107316724
N-(3-cyclohexyloxypropyl)-1-pyrrolidin-2-ylpropan-2-amine
CID 79540247
1-(azepan-2-yl)-N-(2-butoxyethyl)propan-2-amine
CID 79560725
methyl 3-[1-(azepan-2-yl)propan-2-ylamino]propanoate
CID 79560294
N-(3-ethoxypropyl)-1-pyrrolidin-2-ylpropan-2-amine
CID 79541660
1-[1-(azepan-2-yl)propan-2-ylamino]-3-methoxypropan-2-ol
CID 79560235
4,4,4-trifluoro-N-(1-piperidin-2-ylpropan-2-yl)butan-1-amine
CID 115516388
N-[3-[1-(azepan-2-yl)propan-2-ylamino]propyl]methanesulfonamide
CID 106333370
1-piperidin-2-yl-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine
CID 79549233

Frequently Asked Questions

What is the IUPAC name of N-[1-(azepan-2-yl)propan-2-yl]-4-methoxybutan-1-amine?
The IUPAC name of N-[1-(azepan-2-yl)propan-2-yl]-4-methoxybutan-1-amine (CID 79560965) is N-[1-(azepan-2-yl)propan-2-yl]-4-methoxybutan-1-amine.
What is the SMILES notation for N-[1-(azepan-2-yl)propan-2-yl]-4-methoxybutan-1-amine?
The canonical SMILES for N-[1-(azepan-2-yl)propan-2-yl]-4-methoxybutan-1-amine is COCCCCNC(C)CC1CCCCCN1.
What is the InChIKey of N-[1-(azepan-2-yl)propan-2-yl]-4-methoxybutan-1-amine?
The InChIKey is SIJOKKXHBTZBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O/c1-13(15-9-6-7-11-17-2)12-14-8-4-3-5-10-16-14/h13-16H,3-12H2,1-2H3.
What are the key properties of N-[1-(azepan-2-yl)propan-2-yl]-4-methoxybutan-1-amine?
N-[1-(azepan-2-yl)propan-2-yl]-4-methoxybutan-1-amine has a molecular weight of 242.41 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azepan-2-yl)propan-2-yl]-4-methoxybutan-1-amine is sourced from PubChem (CID 79560965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).