(3S)-3-(aminomethyl)-N-[1-(dimethylamino)propan-2-yl]-5-methylhexanamide

C13H29N3O — CID 82937599

IUPAC(3S)-3-(aminomethyl)-N-[1-(dimethylamino)propan-2-yl]-5-methylhexanamide
SMILESCC(C)C[C@H](CN)CC(=O)NC(C)CN(C)C
InChIInChI=1S/C13H29N3O/c1-10(2)6-12(8-14)7-13(17)15-11(3)9-16(4)5/h10-12H,6-9,14H2,1-5H3,(H,15,17)/t11?,12-/m0/s1
InChIKeyWIOSCTZVYRXUBH-KIYNQFGBSA-N
MW243.39 g/mol
LogP1.06
Rot. Bonds8

About (3S)-3-(aminomethyl)-N-[1-(dimethylamino)propan-2-yl]-5-methylhexanamide

(3S)-3-(aminomethyl)-N-[1-(dimethylamino)propan-2-yl]-5-methylhexanamide (PubChem CID 82937599) has the molecular formula C13H29N3O and a molecular weight of 243.39 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-N-[1-(dimethylamino)propan-2-yl]-5-methylhexanamide.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-N-[1-(dimethylamino)propan-2-yl]-5-methylhexanamide
PubChem CID82937599
Molecular FormulaC13H29N3O
Molecular Weight243.39 g/mol
Exact Mass243.23
IUPAC Name(3S)-3-(aminomethyl)-N-[1-(dimethylamino)propan-2-yl]-5-methylhexanamide
SMILESCC(C)C[C@H](CN)CC(=O)NC(C)CN(C)C
InChIInChI=1S/C13H29N3O/c1-10(2)6-12(8-14)7-13(17)15-11(3)9-16(4)5/h10-12H,6-9,14H2,1-5H3,(H,15,17)/t11?,12-/m0/s1
InChIKeyWIOSCTZVYRXUBH-KIYNQFGBSA-N
XLogP1.06
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate
CID 103954861
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
2-chloro-N-[1-(dimethylamino)propan-2-yl]acetamide
CID 82945659
(3S)-3-(aminomethyl)-5-methyl-N-(2,2,3,3-tetramethylcyclopropyl)hexanamide
CID 79362527
3-(aminomethyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-methylhexanamide
CID 114152047
sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 173084628
potassium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 172995124
(3S)-3-(aminomethyl)-N-[2-(carbamoylamino)ethyl]-5-methylhexanamide
CID 83110554
3-(aminomethyl)-N-(2-hydroxy-4-methylpentyl)-5-methylhexanamide
CID 107152937
(3S)-3-(aminomethyl)-N-(2-hydroxy-4-methylpentyl)-5-methylhexanamide
CID 107152919
(3S)-3-(aminomethyl)-N-ethylsulfonyl-5-methylhexanamide
CID 103307051
(3S)-3-(aminomethyl)-N-hex-5-yn-3-yl-5-methylhexanamide
CID 104864178

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-N-[1-(dimethylamino)propan-2-yl]-5-methylhexanamide?
The IUPAC name of (3S)-3-(aminomethyl)-N-[1-(dimethylamino)propan-2-yl]-5-methylhexanamide (CID 82937599) is (3S)-3-(aminomethyl)-N-[1-(dimethylamino)propan-2-yl]-5-methylhexanamide.
What is the SMILES notation for (3S)-3-(aminomethyl)-N-[1-(dimethylamino)propan-2-yl]-5-methylhexanamide?
The canonical SMILES for (3S)-3-(aminomethyl)-N-[1-(dimethylamino)propan-2-yl]-5-methylhexanamide is CC(C)C[C@H](CN)CC(=O)NC(C)CN(C)C.
What is the InChIKey of (3S)-3-(aminomethyl)-N-[1-(dimethylamino)propan-2-yl]-5-methylhexanamide?
The InChIKey is WIOSCTZVYRXUBH-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H29N3O/c1-10(2)6-12(8-14)7-13(17)15-11(3)9-16(4)5/h10-12H,6-9,14H2,1-5H3,(H,15,17)/t11?,12-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-N-[1-(dimethylamino)propan-2-yl]-5-methylhexanamide?
(3S)-3-(aminomethyl)-N-[1-(dimethylamino)propan-2-yl]-5-methylhexanamide has a molecular weight of 243.39 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-N-[1-(dimethylamino)propan-2-yl]-5-methylhexanamide is sourced from PubChem (CID 82937599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).