4-(aminomethyl)-N-propan-2-yl-N-propyloxepan-4-amine

C13H28N2O — CID 65079379

IUPAC4-(aminomethyl)-N-propan-2-yl-N-propyloxepan-4-amine
SMILESCCCN(C(C)C)C1(CN)CCCOCC1
InChIInChI=1S/C13H28N2O/c1-4-8-15(12(2)3)13(11-14)6-5-9-16-10-7-13/h12H,4-11,14H2,1-3H3
InChIKeyGCOHNVSOFGUXSK-UHFFFAOYSA-N
MW228.38 g/mol
LogP2.00
Rot. Bonds5

About 4-(aminomethyl)-N-propan-2-yl-N-propyloxepan-4-amine

4-(aminomethyl)-N-propan-2-yl-N-propyloxepan-4-amine (PubChem CID 65079379) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 4-(aminomethyl)-N-propan-2-yl-N-propyloxepan-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-propan-2-yl-N-propyloxepan-4-amine
PubChem CID65079379
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name4-(aminomethyl)-N-propan-2-yl-N-propyloxepan-4-amine
SMILESCCCN(C(C)C)C1(CN)CCCOCC1
InChIInChI=1S/C13H28N2O/c1-4-8-15(12(2)3)13(11-14)6-5-9-16-10-7-13/h12H,4-11,14H2,1-3H3
InChIKeyGCOHNVSOFGUXSK-UHFFFAOYSA-N
XLogP2.00
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-[4-(aminomethyl)oxepan-4-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103188230
4-(aminomethyl)-N-butyl-N-methyloxepan-4-amine
CID 65078991
4-(aminomethyl)-N,N-bis(2-methylpropyl)oxepan-4-amine
CID 65079214
3-(aminomethyl)-N-propan-2-yl-N-propylthian-3-amine
CID 62871309
4-(aminomethyl)-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)oxepan-4-amine
CID 65079502
1-(aminomethyl)-3,3-dimethyl-N-propan-2-yl-N-propylcyclopentan-1-amine
CID 80705046
3-(aminomethyl)-N-(2-methoxyethyl)-N-propan-2-yloxolan-3-amine
CID 82948464
3-(aminomethyl)-N,N-bis(3-methylbutyl)oxan-3-amine
CID 107869481
4-(aminomethyl)-1-methyl-N-pentyl-N-propan-2-ylazepan-4-amine
CID 65075464
1-(aminomethyl)-N-(2-methylpropyl)-N-propan-2-ylcyclobutan-1-amine
CID 79520911
4-(aminomethyl)-N-methyl-N-(2-methylcyclohexyl)oxepan-4-amine
CID 65079445
4-(aminomethyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methyloxepan-4-amine
CID 105414221

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-propan-2-yl-N-propyloxepan-4-amine?
The IUPAC name of 4-(aminomethyl)-N-propan-2-yl-N-propyloxepan-4-amine (CID 65079379) is 4-(aminomethyl)-N-propan-2-yl-N-propyloxepan-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-propan-2-yl-N-propyloxepan-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-propan-2-yl-N-propyloxepan-4-amine is CCCN(C(C)C)C1(CN)CCCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-propan-2-yl-N-propyloxepan-4-amine?
The InChIKey is GCOHNVSOFGUXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-4-8-15(12(2)3)13(11-14)6-5-9-16-10-7-13/h12H,4-11,14H2,1-3H3.
What are the key properties of 4-(aminomethyl)-N-propan-2-yl-N-propyloxepan-4-amine?
4-(aminomethyl)-N-propan-2-yl-N-propyloxepan-4-amine has a molecular weight of 228.38 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-propan-2-yl-N-propyloxepan-4-amine is sourced from PubChem (CID 65079379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).